Molecule card · MolClass #15323
1921645
1921645: 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
- 15323
- InChIKey
- VXDZIFHCHHRGSD-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2c(cc1Br)n(C)c3CNNC(=O)c23
- Standard InChI
- InChI=1S/C12H12BrN3O2/c1-16-8-4-7(13)10(18-2)3-6(8)11-9(16)5-14-15-12(11)17/h3-4,14H,5H2,1-2H3,(H,15,17)
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3c2[CH]NNC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.147 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.809
- 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 · 1921645