Molecule card · MolClass #25045
8008-6105
8008-6105: 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
- 8008-6105Compound aggregation · compound_name
- MolClass ID
- 25045
- InChIKey
- SHXVGSXNZHKFQP-LSHDLFTRSA-N
- Canonical SMILES
- Oc3ccc1ccccc1c3(C=NNC(=O)C(=O)Nc2cc(ccc2Cl)Cl)
- Standard InChI
- InChI=1S/C19H13Cl2N3O3/c20-12-6-7-15(21)16(9-12)23-18(26)19(27)24-22-10-14-13-4-2-1-3-11(13)5-8-17(14)25/h1-10,25H,(H,23,26)(H,24,27)/b22-10+
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)N[CH][CH]Nc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.129
- 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 · 8008-6105