Molecule card · MolClass #35009
17510955
17510955: 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
- 17510955Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35009
- InChIKey
- PNIFOUHJPIFBNY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(csc3(NC(=O)c1cc(on1)c2ccccc2(OC)))c4ccccc4
- Standard InChI
- InChI=1S/C24H20N2O5S/c1-3-30-24(28)21-17(15-9-5-4-6-10-15)14-32-23(21)25-22(27)18-13-20(31-26-18)16-11-7-8-12-19(16)29-2/h4-14H,3H2,1-2H3,(H,25,27)
- Stored Murcko scaffold
- n1oc(cc1[CH]Nc2scc(c2)-c3ccccc3)-c4ccccc4
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.494
- 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 · 17510955