Molecule card · MolClass #5324
160637-29-6
160637-29-6: 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
- 5324
- InChIKey
- MGJQPVORMKNYPN-UHFFFAOYSA-N
- Canonical SMILES
- CC3=Cc4nc2c(ccc1ccccc12)c(C)c4(C(O)C3(O))
- Standard InChI
- InChI=1S/C19H17NO2/c1-10-9-15-16(19(22)18(10)21)11(2)13-8-7-12-5-3-4-6-14(12)17(13)20-15/h3-9,18-19,21-22H,1-2H3
- Stored Murcko scaffold
- n1c2C=CCCc2cc3ccc4ccccc4c13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.173
- 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 · 160637-29-6