Molecule card · MolClass #18057
1474513
1474513: 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
- 18057
- InChIKey
- WIVYSHHKZZGGHZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2nnc(SCc1ccccc1)s2)C3CC3
- Standard InChI
- InChI=1S/C13H13N3OS2/c17-11(10-6-7-10)14-12-15-16-13(19-12)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15,17)
- Stored Murcko scaffold
- n1nc(sc1SCc2ccccc2)N[CH]C3CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.912
- 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 · 1474513