Molecule card · MolClass #17603
1135874
1135874: 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
- 17603
- InChIKey
- WOMATPVPNAAVMK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n2nc3cc(C)c(cc3(n2))NC(=O)c4ccc(o4)Br
- Standard InChI
- InChI=1S/C19H15BrN4O2/c1-11-3-5-13(6-4-11)24-22-15-9-12(2)14(10-16(15)23-24)21-19(25)17-7-8-18(20)26-17/h3-10H,1-2H3,(H,21,25)
- Stored Murcko scaffold
- n1c2ccc(cc2nn1-c3ccccc3)N[CH]c4occc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.07
- 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 · 1135874