Molecule card · MolClass #34703
24792293
24792293: 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
- 24792293Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34703
- InChIKey
- QYJSXKKODPSROV-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C(=O)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C18H18BrN3O3/c1-20-8-10-21(11-9-20)16-7-4-14(12-17(16)22(24)25)18(23)13-2-5-15(19)6-3-13/h2-7,12H,8-11H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccc(cc2)N3CCNCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.238
- 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 · 24792293