Molecule card · MolClass #16421
2066000
2066000: 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
- 16421
- InChIKey
- PIDHDEXYYMHMLA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1nnc(NC(=O)C(C)(C)C)s1
- Standard InChI
- InChI=1S/C10H17N3OS/c1-6(2)7-12-13-9(15-7)11-8(14)10(3,4)5/h6H,1-5H3,(H,11,13,14)
- Stored Murcko scaffold
- n1ncsc1
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.
View all molecules with this 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.959
- 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 · 2066000