Molecule card · MolClass #16952
1947430
1947430: 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
- 16952
- InChIKey
- ZHZKYRVMHXDLPV-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CCC(=O)NNc2nc1ccc(cc1c(n2)c3ccccc3)Br
- Standard InChI
- InChI=1S/C18H15BrN4O3/c19-12-6-7-14-13(10-12)17(11-4-2-1-3-5-11)21-18(20-14)23-22-15(24)8-9-16(25)26/h1-7,10H,8-9H2,(H,22,24)(H,25,26)(H,20,21,23)
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c3ccccc13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.8
- 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 · 1947430