Molecule card · MolClass #31036
24803640
24803640: 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
- 24803640Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31036
- InChIKey
- CNMMWSVGZBGGLV-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(C2CC(=O)OC=3c1ccccc1N(C)C(=O)C2=3)c(OC)c4(OC)
- Standard InChI
- InChI=1S/C22H21NO6/c1-23-15-8-6-5-7-13(15)19-18(22(23)25)14(11-17(24)29-19)12-9-10-16(26-2)21(28-4)20(12)27-3/h5-10,14H,11H2,1-4H3
- Stored Murcko scaffold
- n1cc2c(O[CH]CC2c3ccccc3)c4ccccc14
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.093
- 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 · 24803640