Molecule card · MolClass #30711
49648841
49648841: 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
- 49648841Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30711
- InChIKey
- KVAPOKHVSSSTHZ-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)c2nc(C)c(C)c(c2(c1ccccc1))N3CCOC3(=O)
- Standard InChI
- InChI=1S/C20H24N2O2/c1-5-13(2)18-17(16-9-7-6-8-10-16)19(14(3)15(4)21-18)22-11-12-24-20(22)23/h6-10,13H,5,11-12H2,1-4H3
- Stored Murcko scaffold
- n1ccc(c(c1)-c2ccccc2)N3[CH]OCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.038
- 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 · 49648841