Molecule card · MolClass #15927
1979335
1979335: 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
- 15927
- InChIKey
- TWPXNKVKSHHEAD-UHFFFAOYSA-N
- Canonical SMILES
- CC1(NC(N(N1)c2ccccc2)=S)C3CC3
- Standard InChI
- InChI=1S/C12H15N3S/c1-12(9-7-8-9)13-11(16)15(14-12)10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,13,16)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]NC(N2)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.755
- 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 · 1979335