Molecule card · MolClass #30887
24825903
24825903: 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
- Imported compound names
- 24825903Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30887
- InChIKey
- RNUJNNAYOBDOLY-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn1c(nnc1S)C2CC2
- Standard InChI
- InChI=1S/C8H11N3S/c1-2-5-11-7(6-3-4-6)9-10-8(11)12/h2,6H,1,3-5H2,(H,10,12)
- Stored Murcko scaffold
- n1nc([nH]c1)C2CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 181.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.798
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24825903