Molecule card · MolClass #33292
49718508
49718508: 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
- 49718508Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33292
- InChIKey
- KTGGTHCSVXXZRV-INIZCTEOSA-N
- Canonical SMILES
- OCC1CCCN1C(=O)c3ccc4nc(Cc2cccc(c2)Cl)oc4(c3)
- Standard InChI
- InChI=1S/C20H19ClN2O3/c21-15-4-1-3-13(9-15)10-19-22-17-7-6-14(11-18(17)26-19)20(25)23-8-2-5-16(23)12-24/h1,3-4,6-7,9,11,16,24H,2,5,8,10,12H2/t16-/m0/s1
- Stored Murcko scaffold
- n1c2ccc(cc2oc1Cc3ccccc3)[CH]N4CCCC4
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.
- 49732064#33976
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.83 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.975
- 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 · 49718508