Molecule card · MolClass #25029
3253-2326
3253-2326: 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
- 3253-2326Compound aggregation · compound_name
- MolClass ID
- 25029
- InChIKey
- Not recorded
- Canonical SMILES
- Oc5ccc1ccccc1c5(C=NNC(=O)c2cc(n[nH]2)c3ccc4ccccc4(c3))
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)N[CH]c3cc(n[nH]3)-c4ccc5ccccc5c4
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.761
- 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 · 3253-2326