Molecule card · MolClass #29135
26728534
26728534: 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
- 26728534Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29135
- InChIKey
- KNUNIVTUWYFMBW-UHFFFAOYSA-N
- Canonical SMILES
- Oc1nnc(n1C3CC2C=CC3(C2))SCc4ccccc4
- Standard InChI
- InChI=1S/C16H17N3OS/c20-15-17-18-16(21-10-11-4-2-1-3-5-11)19(15)14-9-12-6-7-13(14)8-12/h1-7,12-14H,8-10H2,(H,17,20)
- Stored Murcko scaffold
- n1nc(SCc2ccccc2)n(c1)C3CC4C=CC3C4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.836
- 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 · 26728534