Molecule card · MolClass #35435
4244606
4244606: 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
- 4244606Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35435
- InChIKey
- KNRQWYZQUVVSRF-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1Cl)C(=O)Nc2cccc(c2)c3nc4cccnc4(o3)
- Standard InChI
- InChI=1S/C21H16ClN3O3/c1-2-27-18-9-8-13(12-16(18)22)19(26)24-15-6-3-5-14(11-15)20-25-17-7-4-10-23-21(17)28-20/h3-12H,2H2,1H3,(H,24,26)
- Stored Murcko scaffold
- n1cccc2nc(oc12)-c3cccc(c3)N[CH]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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.824 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.567
- 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 · 4244606