Molecule card · MolClass #24597
0627-0398
0627-0398: 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
- 0627-0398Compound aggregation · compound_name
- MolClass ID
- 24597
- InChIKey
- TWAXSNQMTXARTQ-UHFFFAOYSA-N
- Canonical SMILES
- CC3=C(NC(=O)c1ccccc1)C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C18H17N3O2/c1-13-16(19-17(22)14-9-5-3-6-10-14)18(23)21(20(13)2)15-11-7-4-8-12-15/h3-12H,1-2H3,(H,19,22)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC2=CNN([CH]2)c3ccccc3
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
- 5
- 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
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.046
- 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 · 0627-0398