Molecule card · MolClass #34795
22415340
22415340: 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
- 22415340Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34795
- InChIKey
- DNVBWFHRGOOIJO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C(=N)NOC(=O)Cc2cccs2
- Standard InChI
- InChI=1S/C15H16N2O4S/c1-19-12-6-5-10(8-13(12)20-2)15(16)17-21-14(18)9-11-4-3-7-22-11/h3-8H,9H2,1-2H3,(H2,16,17)
- Stored Murcko scaffold
- O([CH]Cc1sccc1)N[CH]c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.381
- 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 · 22415340