Molecule card · MolClass #153976

NC(CO)(CO)CO.OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1

NC(CO)(CO)CO.OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1: 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: 153976
InChIKey: BWHLPLXXIDYSNW-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C1C2=CC=C(C(=O)C=3C=CC=CC3)N2CC1.OCC(N)(CO)CO
Standard InChI: InChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;5-4(1-6,2-7)3-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-3,5H2
Stored Murcko scaffold: c1ccc(cc1)[CH]c2ccc3n2CCC3

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.

LOPAC 00994#613
Ketorolac#9225
4265125#38271
856369#39327

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 5; CDK 2.12 · 2026-10-31
Rotatable bonds: 6; CDK 2.12 · 2026-10-31
Topological polar surface area: 146.01 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 376.404 g/mol; CDK 2.12 · 2026-10-31
XLogP: -0.596; CDK 2.12 · 2026-10-31

Saved model predictions

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

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 86.3%
Applicability domain: In domain
Scaffold similarity: 66.4%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.2%
Applicability domain: In domain
Scaffold similarity: 56.9%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 50.3%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 82.8%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 84.3%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.0%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 34.7%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 66.5%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 74.4%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-11-01

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: 37.4%

Recorded 2026-11-01

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

Ensemble · model #2 · build #244

app+

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.7%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.8%
Applicability domain: In domain
Scaffold similarity: 53.0%

Recorded 2026-11-01

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: 32.8%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 33.1%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 63.2%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin+

Model confidence: 52.6%
Applicability domain: Outside domain
Scaffold similarity: 35.2%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 69.2%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.9%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.