Molecule card · MolClass #15536
1987337
1987337: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 15536
- InChIKey
- GMMKFGZOMYKKCF-UHFFFAOYSA-N
- Canonical SMILES
- CCC1CCCCN1C(=O)c3cc2cc4cc(ccc4(nc2s3))OC
- Standard InChI
- InChI=1S/C20H22N2O2S/c1-3-15-6-4-5-9-22(15)20(23)18-12-14-10-13-11-16(24-2)7-8-17(13)21-19(14)25-18/h7-8,10-12,15H,3-6,9H2,1-2H3
- Stored Murcko scaffold
- n1c2sc(cc2cc3ccccc13)[CH]N4CCCCC4
Registry normalization: MIGRATED_RAW. 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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.585
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1987337