Molecule card · MolClass #33875
49679347
49679347: 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
- 49679347Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33875
- InChIKey
- RDOHZEGBSDXWQZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCNc2nc1ccc(cc1c(n2)c3ccccc3)Br
- Standard InChI
- InChI=1S/C17H14BrN3O2/c18-12-6-7-14-13(10-12)16(11-4-2-1-3-5-11)21-17(20-14)19-9-8-15(22)23/h1-7,10H,8-9H2,(H,22,23)(H,19,20,21)
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.254
- 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 · 49679347