Molecule card · MolClass #34540
26667402
26667402: 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
- 26667402Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34540
- InChIKey
- UJHKVLAQPMPWED-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)CSc4nnc(CNc2ccc(C)cc2(C))n4(Cc3ccco3)
- Standard InChI
- InChI=1S/C25H26N4O3S/c1-17-6-11-22(18(2)13-17)26-14-24-27-28-25(29(24)15-21-5-4-12-32-21)33-16-23(30)19-7-9-20(31-3)10-8-19/h4-13,26H,14-16H2,1-3H3
- Stored Murcko scaffold
- n1nc(n(c1SC[CH]c2ccccc2)Cc3occc3)CNc4ccccc4
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.566 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.552
- 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 · 26667402