Molecule card · MolClass #34094
4248277
4248277: 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
- 4248277Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34094
- InChIKey
- DBRZLZGTFINYHF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC1CCCO1)c4nn2c(NC(CC2C(F)(F)F)c3ccc(F)cc3)c4Cl
- Standard InChI
- InChI=1S/C19H19ClF4N4O2/c20-15-16(18(29)25-9-12-2-1-7-30-12)27-28-14(19(22,23)24)8-13(26-17(15)28)10-3-5-11(21)6-4-10/h3-6,12-14,26H,1-2,7-9H2,(H,25,29)
- Stored Murcko scaffold
- n1c([CH]NCC2OCCC2)cc3NC(c4ccccc4)CCn13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.827 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.906
- 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 · 4248277