Molecule card · MolClass #31143
49826274
49826274: 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
- 49826274Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31143
- InChIKey
- BPAGREQCQBOURS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN1CCCO1)NC4CCCc3c4(cnn3(c2ccccc2(F)))
- Standard InChI
- InChI=1S/C19H23FN4O2/c20-15-5-1-2-7-18(15)24-17-8-3-6-16(14(17)13-21-24)22-19(25)9-11-23-10-4-12-26-23/h1-2,5,7,13,16H,3-4,6,8-12H2,(H,22,25)
- Stored Murcko scaffold
- n1cc2c(n1-c3ccccc3)CCCC2N[CH]CCN4OCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.166
- 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 · 49826274