Molecule card · MolClass #28631
24784934
24784934: 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
- 24784934Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28631
- InChIKey
- OXXQLHKMUJPLBU-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4NC(=O)C(O)(CC(=O)c1cccc(c1)n2cccc2)c4(c3)
- Standard InChI
- InChI=1S/C21H18N2O3/c1-14-7-8-18-17(11-14)21(26,20(25)22-18)13-19(24)15-5-4-6-16(12-15)23-9-2-3-10-23/h2-12,26H,13H2,1H3,(H,22,25)
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C2C[CH]c3cccc(c3)-n4cccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.793
- 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 · 24784934