Molecule card · MolClass #35382
7966972
7966972: 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
- 7966972Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35382
- InChIKey
- GDWYKYYJFQOMCO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4cc(C(F)F)n5ncc(C(=O)N2CCN(CC2)C(=O)c3ccco3)c5(n4)
- Standard InChI
- InChI=1S/C24H21F2N5O4/c1-34-16-6-4-15(5-7-16)18-13-19(21(25)26)31-22(28-18)17(14-27-31)23(32)29-8-10-30(11-9-29)24(33)20-3-2-12-35-20/h2-7,12-14,21H,8-11H2,1H3
- Stored Murcko scaffold
- n1cc([CH]N2CCN([CH]c3occc3)CC2)c4nc(ccn14)-c5ccccc5
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
- 6
- 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
- 93.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.489
- 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 · 7966972