Molecule card · MolClass #18450
1532960
1532960: 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
- 18450
- InChIKey
- INANCDGDCMZIOO-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CCN(C1CCCCC1)S(=O)(=O)c3cccc2nsnc23
- Standard InChI
- InChI=1S/C15H20N4O3S2/c16-14(20)9-10-19(11-5-2-1-3-6-11)24(21,22)13-8-4-7-12-15(13)18-23-17-12/h4,7-8,11H,1-3,5-6,9-10H2,(H2,16,20)
- Stored Murcko scaffold
- n1snc2c1cccc2SNC3CCCCC3
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
- 5
- 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
- 142.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.029
- 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 · 1532960