Molecule card · MolClass #29157
24829622
24829622: 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
- 24829622Antifungal Pump Inhibitors · compound_name24789427Mitochondrial Fusion · compound_name
- MolClass ID
- 29157
- InChIKey
- KQABFIQZLRXPKN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C4CCC(C)CC4(OC(=O)Cn3c1ccccc1[n+](C)c3(c2ccc(cc2)Br))
- Standard InChI
- InChI=1S/C26H32BrN2O2/c1-17(2)21-14-9-18(3)15-24(21)31-25(30)16-29-23-8-6-5-7-22(23)28(4)26(29)19-10-12-20(27)13-11-19/h5-8,10-13,17-18,21,24H,9,14-16H2,1-4H3/q+1
- Stored Murcko scaffold
- O([CH]Cn1c2ccccc2[nH+]c1-c3ccccc3)C4CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 484.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.909
- 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 · 24829622
Mitochondrial Fusion
Dataset #19 · 24789427