Molecule card · MolClass #31910
24807529
24807529: 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
- 24807529Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31910
- InChIKey
- JLFNMMWBXNYBBA-ZVBGSRNCSA-N
- Canonical SMILES
- CC(Cn2nnc1ccccc12)=NOC(=O)c3cc(F)c(F)cc3Cl
- Standard InChI
- InChI=1S/C16H11ClF2N4O2/c1-9(8-23-15-5-3-2-4-14(15)20-22-23)21-25-16(24)10-6-12(18)13(19)7-11(10)17/h2-7H,8H2,1H3/b21-9+
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=CCn2nnc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.734 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.02
- 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 · 24807529