Molecule card · MolClass #32461
17516785
17516785: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17516785Antifungal Pump Inhibitors · compound_name17516785Mitochondrial Fusion · compound_name
- MolClass ID
- 32461
- InChIKey
- WZFPULSDAOVPET-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCC3(O)(C1C(NC(=O)N3(Cc2ccccc2))c4cccc(c4)Br)
- Standard InChI
- InChI=1S/C21H21BrN2O3/c22-16-9-4-8-15(12-16)19-18-17(25)10-5-11-21(18,27)24(20(26)23-19)13-14-6-2-1-3-7-14/h1-4,6-9,12,18-19,27H,5,10-11,13H2,(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]NC(c3ccccc3)C4[CH]CCCC24
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.073
- 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 · 17516785
Mitochondrial Fusion
Dataset #19 · 17516785