Molecule card · MolClass #35405
4258890
4258890: 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
- 4258890Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35405
- InChIKey
- MEOBVJOLHUYISV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCN(CC1)C(=O)N2CCOCC2)Nc3ccc(cc3)Br
- Standard InChI
- InChI=1S/C17H23BrN4O3/c18-14-1-3-15(4-2-14)19-16(23)13-20-5-7-21(8-6-20)17(24)22-9-11-25-12-10-22/h1-4H,5-13H2,(H,19,23)
- Stored Murcko scaffold
- O1CCN([CH]N2CCN(C[CH]Nc3ccccc3)CC2)CC1
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
- 7
- 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
- 65.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.413
- 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 · 4258890