Molecule card · MolClass #24491
K939-0042
K939-0042: 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
- K939-0042Compound aggregation · compound_name
- MolClass ID
- 24491
- InChIKey
- RMHHLJOBJAHRMS-ATVHPVEESA-N
- Canonical SMILES
- Cc2ccc3NC(=O)C(=Cc1ccc(cc1)C(C)(C)C)c3(c2)
- Standard InChI
- InChI=1S/C20H21NO/c1-13-5-10-18-16(11-13)17(19(22)21-18)12-14-6-8-15(9-7-14)20(2,3)4/h5-12H,1-4H3,(H,21,22)/b17-12-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]Nc3ccccc23
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.
View all molecules with this 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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.355
- 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 · K939-0042