Molecule card · MolClass #24909
3391-6601
3391-6601: 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
- 3391-6601Compound aggregation · compound_name
- MolClass ID
- 24909
- InChIKey
- DCMLCRHDZHXHBN-UHFFFAOYSA-N
- Canonical SMILES
- CN5C(=O)C3=C(NC=1c4ccccc4(C(=O)C=1C3(c2ccccc2)))N(C)C5(=O)
- Standard InChI
- InChI=1S/C22H17N3O3/c1-24-20-17(21(27)25(2)22(24)28)15(12-8-4-3-5-9-12)16-18(23-20)13-10-6-7-11-14(13)19(16)26/h3-11,15,23H,1-2H3
- Stored Murcko scaffold
- n1cnc2NC=3c4ccccc4[CH]C3C(c5ccccc5)c2c1
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.
- 6173-0254#24548
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.931
- 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 · 3391-6601