Molecule card · MolClass #26837
24807977
24807977: 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
- 24807977Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26837
- InChIKey
- GQIQNLWTVWQKBV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c3nc1ccc(cn1c3(NC2CCCC2))Br
- Standard InChI
- InChI=1S/C15H20BrN3/c1-10(2)14-15(17-12-5-3-4-6-12)19-9-11(16)7-8-13(19)18-14/h7-10,12,17H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1cc(NC2CCCC2)n3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.864
- 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 · 24807977