Molecule card · MolClass #15260
3033107
3033107: 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
- 15260
- InChIKey
- VSMNBPKJLBXVIM-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Nc1ccccc1N(O)N2c3nccs3
- Standard InChI
- InChI=1S/C10H8N4O2S/c15-9-12-7-3-1-2-4-8(7)14(16)13(9)10-11-5-6-17-10/h1-6,16H,(H,12,15)
- Stored Murcko scaffold
- n1ccsc1N2[CH]Nc3ccccc3N2
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
- 96.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.018
- 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 · 3033107