Molecule card · MolClass #24429
5432-0037
5432-0037: 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
- 5432-0037Compound aggregation · compound_name
- MolClass ID
- 24429
- InChIKey
- KOOVIFRZHUTMLX-VCHYOVAHSA-N
- Canonical SMILES
- Cn3cc(C(=O)NN=Cc1ccccc1(O))c2ccccc23
- Standard InChI
- InChI=1S/C17H15N3O2/c1-20-11-14(13-7-3-4-8-15(13)20)17(22)19-18-10-12-6-2-5-9-16(12)21/h2-11,21H,1H3,(H,19,22)/b18-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2c[nH]c3ccccc23
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.963
- 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 · 5432-0037