Molecule card · MolClass #6764
3671-78-1
3671-78-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 6764
- InChIKey
- MEZOSXXWXWNPDU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc3c(c1)Cc2ccccc23)c4ccccc4
- Standard InChI
- InChI=1S/C20H15NO/c22-20(14-6-2-1-3-7-14)21-17-10-11-19-16(13-17)12-15-8-4-5-9-18(15)19/h1-11,13H,12H2,(H,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccc3-c4ccccc4Cc3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.877
- 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 · 3671-78-1
Ames Categorization
Dataset #6 · 3671-78-1