Molecule card · MolClass #35231
14745910
14745910: 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
- 14745910Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35231
- InChIKey
- XZGBHFABTFSDLU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)[n+]5c(cn4c5(CCc3ccc2cccnc2c34))c6ccc(cc6)Br
- Standard InChI
- InChI=1S/C27H21BrN3/c1-18-4-13-23(14-5-18)31-24(19-8-11-22(28)12-9-19)17-30-25(31)15-10-21-7-6-20-3-2-16-29-26(20)27(21)30/h2-9,11-14,16-17H,10,15H2,1H3/q+1
- Stored Murcko scaffold
- n1cccc2ccc3c(c12)-n4cc(-c5ccccc5)[n+](-c6ccccc6)c4CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 467.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 9.03
- 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 · 14745910