Molecule card · MolClass #151605

O=C(CN1C(=O)N(C(=O)c2sccc12)c1ccc(CC(=O)NCc2occc2)cc1)NCC1CCCO1

O=C(CN1C(=O)N(C(=O)c2sccc12)c1ccc(CC(=O)NCc2occc2)cc1)NCC1CCCO1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 151605
InChIKey: QMPPTDOJYWOHPU-UHFFFAOYSA-N
Canonical SMILES: O=C1C=2SC=CC2N(C(=O)N1C3=CC=C(C=C3)CC(=O)NCC=4OC=CC4)CC(=O)NCC5OCCC5
Standard InChI: InChI=1S/C26H26N4O6S/c31-22(27-14-19-3-1-10-35-19)13-17-5-7-18(8-6-17)30-25(33)24-21(9-12-37-24)29(26(30)34)16-23(32)28-15-20-4-2-11-36-20/h1,3,5-10,12,20H,2,4,11,13-16H2,(H,27,31)(H,28,32)
Stored Murcko scaffold: o1cccc1CN[CH]Cc2ccc(cc2)N3[CH]c4sccc4N([CH]3)C[CH]NCC5OCCC5

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-29
Rotatable bonds: 11; CDK 2.12 · 2026-10-29
Topological polar surface area: 149.43 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 522.575 g/mol; CDK 2.12 · 2026-10-29
XLogP: 0.693; CDK 2.12 · 2026-10-29

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.3%
Applicability domain: Outside domain
Scaffold similarity: 34.2%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 93.8%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 49.8%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 33.4%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.0%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.8%

Recorded 2026-10-29

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence: 78.9%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-10-29

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 33.8%

Recorded 2026-10-29

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 50.6%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

Recorded 2026-10-29

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 91.7%
Applicability domain: Outside domain
Scaffold similarity: 30.2%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-10-29

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 88.5%
Applicability domain: Outside domain
Scaffold similarity: 34.0%

Recorded 2026-10-29

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 65.6%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

Recorded 2026-10-29

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.8%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.