Molecule card · MolClass #31827
24805718
24805718: 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
- 24805718Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31827
- InChIKey
- XEVLFXKVDCSOOR-UHFFFAOYSA-N
- Canonical SMILES
- O=C3OC(NCc1cccnc1)(c2ccc(cc2)Cl)c4ccccc34
- Standard InChI
- InChI=1S/C20H15ClN2O2/c21-16-9-7-15(8-10-16)20(23-13-14-4-3-11-22-12-14)18-6-2-1-5-17(18)19(24)25-20/h1-12,23H,13H2
- Stored Murcko scaffold
- n1cccc(c1)CNC2(O[CH]c3ccccc32)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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.799 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.143
- 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 · 24805718