Molecule card · MolClass #35328
14728107
14728107: 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
- 14728107Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35328
- InChIKey
- OTOOVFDIROSTTJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc5nn(Cc1cccc(c1)C(=O)NC34(CC2CC(CC(C2)C3)C4))c(C)c5Br
- Standard InChI
- InChI=1S/C23H28BrN3O/c1-14-21(24)15(2)27(26-14)13-16-4-3-5-20(9-16)22(28)25-23-10-17-6-18(11-23)8-19(7-17)12-23/h3-5,9,17-19H,6-8,10-13H2,1-2H3,(H,25,28)
- Stored Murcko scaffold
- n1cccn1Cc2cccc([CH]NC34CC5CC(CC(C5)C3)C4)c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.76
- 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 · 14728107