Molecule card · MolClass #15059
1987310
1987310: 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
- Imported compound names
- C280-0042Compound aggregation · compound_name
- MolClass ID
- 15059
- InChIKey
- IXXKLXBLNQSSFP-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC1NC(N(C)C(=O)C1S2)SCC(N)=O
- Standard InChI
- InChI=1S/C10H13N3O2S2/c1-5-3-6-8(17-5)9(15)13(2)10(12-6)16-4-7(11)14/h5H,3-4H2,1-2H3,(H2,11,14)
- Stored Murcko scaffold
- N1=CN[CH]C=2SCCC12
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.812
- 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 · 1987310
Compound aggregation
Dataset #16 · C280-0042