Molecule card · MolClass #34691
24794581
24794581: 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
- 24794581Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34691
- InChIKey
- SEGLAWATTIYIHB-UHFFFAOYSA-N
- Canonical SMILES
- COc4c(C)cc(cc4(C(=O)Nc1ccccc1N2CCN(CC2)C(=O)c3ccccc3))Br
- Standard InChI
- InChI=1S/C26H26BrN3O3/c1-18-16-20(27)17-21(24(18)33-2)25(31)28-22-10-6-7-11-23(22)29-12-14-30(15-13-29)26(32)19-8-4-3-5-9-19/h3-11,16-17H,12-15H2,1-2H3,(H,28,31)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2N3CCN([CH]c4ccccc4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 508.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.41
- 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 · 24794581