Molecule card · MolClass #150654

CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)c2cccc3ccccc32)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc2ccccc2c1

CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)c2cccc3ccccc32)c2cc(OCCCO)ccc2N1C(=O…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 150654
InChIKey: LQTAPIXGFUKZEC-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)CC=2C=CC=3C=CC=CC3C2)C4=CC=C(OCCCO)C=C4C1N(C(=O)C5=CC=CC=6C=CC=CC65)CC7=CC=CC=8C=CC=CC87)C
Standard InChI: InChI=1S/C51H46N2O6/c1-3-13-47(59-34(2)55)50-49(52(33-40-20-10-18-37-15-6-8-21-42(37)40)51(57)44-23-11-19-38-16-7-9-22-43(38)44)45-32-41(58-29-12-28-54)26-27-46(45)53(50)48(56)31-35-24-25-36-14-4-5-17-39(36)30-35/h3-11,14-27,30,32,47,49-50,54H,1,12-13,28-29,31,33H2,2H3
Stored Murcko scaffold: c1ccc2cc(ccc2c1)C[CH]N3c4ccccc4C(N([CH]c5cccc6ccccc65)Cc7cccc8ccccc87)C3

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: 7; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-25
Rotatable bonds: 17; CDK 2.12 · 2026-09-25
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 782.923 g/mol; CDK 2.12 · 2026-09-25
XLogP: 10.258; CDK 2.12 · 2026-09-25

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: 55.8%
Applicability domain: In domain
Scaffold similarity: 70.2%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.6%
Applicability domain: In domain
Scaffold similarity: 73.7%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 88.9%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: In domain
Scaffold similarity: 53.0%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 54.6%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.1%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 83.0%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 60.0%
Applicability domain: In domain
Scaffold similarity: 54.9%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 51.9%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-09-25

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: 48.6%

Recorded 2026-09-25

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

Ensemble · model #2 · build #244

app-

Model confidence: 78.8%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 56.2%
Applicability domain: In domain
Scaffold similarity: 56.8%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.