Molecule card · MolClass #15828
1976213
1976213: 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
- 15828
- InChIKey
- OCGVZNWLERVGGI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c1CCCc1sc3(NC(=O)Cn2nc(c(c2(C))Br)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C16H17BrN4O5S/c1-3-26-16(23)12-9-5-4-6-10(9)27-15(12)18-11(22)7-20-8(2)13(17)14(19-20)21(24)25/h3-7H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- n1cccn1C[CH]Nc2sc3c(c2)CCC3
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.
- 17411895#45261
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.637
- 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 · 1976213