Molecule card · MolClass #24811
C226-0358
C226-0358: 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
- C226-0358Compound aggregation · compound_name
- MolClass ID
- 24811
- InChIKey
- OPBVQWIFAGQDJS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccc1)c2cc(on2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H13ClN2O2/c18-14-8-6-13(7-9-14)16-10-15(20-22-16)17(21)19-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,21)
- Stored Murcko scaffold
- n1oc(cc1[CH]NCc2ccccc2)-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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.751 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.352
- 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 · C226-0358