Molecule card · MolClass #34701
24791900
24791900: 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
- 24791900Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34701
- InChIKey
- UGMSHPYIUVKKHP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn3c(COc1ccccc1)nc2ccccc23)Nc4cc(c(cc4Cl)Cl)Cl
- Standard InChI
- InChI=1S/C22H16Cl3N3O2/c23-15-10-17(25)19(11-16(15)24)27-22(29)12-28-20-9-5-4-8-18(20)26-21(28)13-30-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,27,29)
- Stored Murcko scaffold
- n1c2ccccc2n(c1COc3ccccc3)C[CH]Nc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.741 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.86
- 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 · 24791900