Molecule card · MolClass #27431
24799472
24799472: 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
- 24799472Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27431
- InChIKey
- JBQXCOVWKGUGDV-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccon1)N(C)C(=O)CCc2nnc(o2)C3(CCC3)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C21H23ClN4O3/c1-14(17-10-13-28-25-17)26(2)19(27)9-8-18-23-24-20(29-18)21(11-3-12-21)15-4-6-16(22)7-5-15/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1CC[CH][N]Cc2nocc2)C3(c4ccccc4)CCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.886 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.93
- 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 · 24799472