Molecule card · MolClass #15271
2075342
2075342: 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
- 15271
- InChIKey
- VAGLOCAUXMVUSU-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccccc1Sc4ncnc2c4(c(cs2)c3ccccc3)
- Standard InChI
- InChI=1S/C18H13N3S2/c19-14-8-4-5-9-15(14)23-18-16-13(12-6-2-1-3-7-12)10-22-17(16)20-11-21-18/h1-11H,19H2
- Stored Murcko scaffold
- n1cnc(Sc2ccccc2)c3c1scc3-c4ccccc4
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.
- 22407010#50116
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.917
- 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 · 2075342