Molecule card · MolClass #27354
856584
856584: 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
- 856584Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27354
- InChIKey
- UPOCLQGBJVGXOX-UHFFFAOYSA-N
- Canonical SMILES
- CN1Cc2c(CC1(C)(C))c(C#N)c(N)s2
- Standard InChI
- InChI=1S/C11H15N3S/c1-11(2)4-7-8(5-12)10(13)15-9(7)6-14(11)3/h4,6,13H2,1-3H3
- Stored Murcko scaffold
- s1ccc2c1CNCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.525
- 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 · 856584