Molecule card · MolClass #32718
24780086
24780086: 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
- 24780086Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32718
- InChIKey
- AGRFNGDRUODCAF-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc4cc(C1NC(=O)c2ccccc2(N1))c(nc4(c3))Cl
- Standard InChI
- InChI=1S/C18H14ClN3O2/c1-24-11-7-6-10-8-13(16(19)20-15(10)9-11)17-21-14-5-3-2-4-12(14)18(23)22-17/h2-9,17,21H,1H3,(H,22,23)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)C3N[CH]c4ccccc4N3
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.776 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.542
- 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 · 24780086