Molecule card · MolClass #4403
132297-89-3
132297-89-3: 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
- MolClass ID
- 4403
- InChIKey
- QELFRAMSIASYLB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2nc3c5cccc4cccc(c3(cc2(c1)))c45
- Standard InChI
- InChI=1S/C20H13NO/c1-22-14-8-9-18-13(10-14)11-17-15-6-2-4-12-5-3-7-16(19(12)15)20(17)21-18/h2-11H,1H3
- Stored Murcko scaffold
- n1c2ccccc2cc-3c1-c4cccc5cccc3c54
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.
- 207-09-0#3519
- 94223-87-7#6159
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.253
- 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.
Toxicity Benchmark
Dataset #5 · 132297-89-3