Molecule card · MolClass #17102
1202798
1202798: 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
- 17102
- InChIKey
- NQYZGBCOQMGJFR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(C)c3C1C=CCC1C(Nc23)c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C20H20BrN/c1-12-6-7-13(2)19-18(12)16-4-3-5-17(16)20(22-19)14-8-10-15(21)11-9-14/h3-4,6-11,16-17,20,22H,5H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2Nc3ccccc3C4C=CCC42
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.372
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1202798