Molecule card · MolClass #24607
1240-0006
1240-0006: 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
- Imported compound names
- 1240-0006Compound aggregation · compound_name
- MolClass ID
- 24607
- InChIKey
- DKSNSMZPYHVYKD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)Nc2ccc4CCc3cccc2c34
- Standard InChI
- InChI=1S/C20H17NO2/c1-23-16-10-7-15(8-11-16)20(22)21-18-12-9-14-6-5-13-3-2-4-17(18)19(13)14/h2-4,7-12H,5-6H2,1H3,(H,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccc3c4c2cccc4CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.498
- 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.
Compound aggregation
Dataset #16 · 1240-0006