Molecule card · MolClass #32683
847096
847096: 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
- 847096Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32683
- InChIKey
- KFMIKKCIJFVKJI-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cccc5cc(CN(CCc1ccccc1)C(=O)N2CCOCC2)c3nnnn3c45
- Standard InChI
- InChI=1S/C24H26N6O2/c1-18-6-5-9-20-16-21(23-25-26-27-30(23)22(18)20)17-29(11-10-19-7-3-2-4-8-19)24(31)28-12-14-32-15-13-28/h2-9,16H,10-15,17H2,1H3
- Stored Murcko scaffold
- n1nc2c(cc3ccccc3n2n1)CN([CH]N4CCOCC4)CCc5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.923
- 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 · 847096