Molecule card · MolClass #27460
85147299
85147299: 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
- 85147299Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27460
- InChIKey
- VMJFQUMKCMNFSX-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2nc(Nc1cc(F)cc(F)c1)c3ncn(CC(F)F)c3(n2)
- Standard InChI
- InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3nc[nH]c13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.039
- 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 · 85147299