Molecule card · MolClass #12552
1873872
1873872: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 12552
- InChIKey
- SLQVUUDOKHUMEC-UHFFFAOYSA-N
- Canonical SMILES
- OCCN2C(CSC2(=Nc1ccccc1))c3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H15N3O3S/c21-11-10-19-16(13-6-8-15(9-7-13)20(22)23)12-24-17(19)18-14-4-2-1-3-5-14/h1-9,12,21H,10-11H2
- Stored Murcko scaffold
- N(c1ccccc1)=C2SC=C(N2)c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.206
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1873872
Auto-fluorescence Prediction
Dataset #13 · 1873872