Molecule card · MolClass #35175
17410377
17410377: 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
- 17410377Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35175
- InChIKey
- FUHDJKFDADFEJZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cnc(nc3(Oc1cccc(c1)NC(=O)c2ccc(cc2)Cl))SC
- Standard InChI
- InChI=1S/C21H18ClN3O4S/c1-3-28-20(27)17-12-23-21(30-2)25-19(17)29-16-6-4-5-15(11-16)24-18(26)13-7-9-14(22)10-8-13/h4-12H,3H2,1-2H3,(H,24,26)
- Stored Murcko scaffold
- n1cnc(Oc2cccc(c2)N[CH]c3ccccc3)cc1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.905 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.721
- 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 · 17410377