Molecule card · MolClass #34933
22400565
22400565: 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
- 22400565Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34933
- InChIKey
- CMACRXRVWPNGQA-DJKKODMXSA-N
- Canonical SMILES
- O=C(NN=Cc1cccc(F)c1)c2c(O)nc3CCCCc3(c2(O))
- Standard InChI
- InChI=1S/C17H16FN3O3/c18-11-5-3-4-10(8-11)9-19-21-17(24)14-15(22)12-6-1-2-7-13(12)20-16(14)23/h3-5,8-9H,1-2,6-7H2,(H,21,24)(H2,20,22,23)/b19-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2cnc3c(c2)CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.453
- 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 · 22400565