Molecule card · MolClass #25921
26665032
26665032: 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
- 26665032Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25921
- InChIKey
- VGEAHCJLTDHVRG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC2CCc1c(C)nc(N)nc1S2
- Standard InChI
- InChI=1S/C10H15N3OS/c1-3-14-8-5-4-7-6(2)12-10(11)13-9(7)15-8/h8H,3-5H2,1-2H3,(H2,11,12,13)
- Stored Murcko scaffold
- n1cnc2SCCCc2c1
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
- 4
- 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
- 86.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.837
- 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 · 26665032