Molecule card · MolClass #15569
1690107
1690107: 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
- 15569
- InChIKey
- BECYYTNLACTYRC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(c2cccc(c2)Br)c4ccc3CCCNc3c4(O)
- Standard InChI
- InChI=1S/C20H16BrN3O2/c1-12-10-17(24-26-12)23-18(14-4-2-6-15(21)11-14)16-8-7-13-5-3-9-22-19(13)20(16)25/h2-11,18,25H,1H3,(H,23,24)
- Stored Murcko scaffold
- n1occc1NC(c2ccccc2)c3ccc4cccnc4c3
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.
- 14746705#46926
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.756
- 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 · 1690107