Molecule card · MolClass #31759
26729120
26729120: 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
- 26729120Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31759
- InChIKey
- USLOWSFAYMJGHD-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(C1CC1)c(C#N)c(n2)SC
- Standard InChI
- InChI=1S/C10H11N3S/c1-6-12-9(7-3-4-7)8(5-11)10(13-6)14-2/h7H,3-4H2,1-2H3
- Stored Murcko scaffold
- n1cnc(cc1)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.119
- 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 · 26729120