Molecule card · MolClass #27831
26667261
26667261: 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
- 26667261Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27831
- InChIKey
- ACLXSFDBMAOJCS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C1N(N=CC1(C)(C))C(N)=S
- Standard InChI
- InChI=1S/C9H17N3S/c1-6(2)7-9(3,4)5-11-12(7)8(10)13/h5-7H,1-4H3,(H2,10,13)
- Stored Murcko scaffold
- N=1[N]CCC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.814
- 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 · 26667261