Molecule card · MolClass #27839
24827395
24827395: 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
- 24827395Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27839
- InChIKey
- RVAVOJYNTJPTLH-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C12(CCCC(CCC1)(C2)Br)
- Standard InChI
- InChI=1S/C10H16BrNO/c11-10-5-1-3-9(7-10,8(12)13)4-2-6-10/h1-7H2,(H2,12,13)
- Stored Murcko scaffold
- C1CC2CCCC(C1)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.
- LOPAC 00390#531
- 2063798#17501
- [BrH-].[BrH-].C[NH2+]CCCCC[NH2+]CCC1CC2CCCC(C2)C1#153767
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.144 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.705
- 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 · 24827395