Molecule card · MolClass #29417
865069
865069: 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
- 865069Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29417
- InChIKey
- BMQCEVMMDFTZMG-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(ccc1(O))c4c(C#N)c(O)nc3c4(c(C)nn3(c2ccc(F)cc2))
- Standard InChI
- InChI=1S/C22H17FN4O3/c1-3-30-18-10-13(4-9-17(18)28)20-16(11-24)22(29)25-21-19(20)12(2)26-27(21)15-7-5-14(23)6-8-15/h4-10,28H,3H2,1-2H3,(H,25,29)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c3cnn(-c4ccccc4)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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.986
- 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 · 865069