Molecule card · MolClass #33758
17415422
17415422: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17415422Antifungal Pump Inhibitors · compound_name17415422Mitochondrial Fusion · compound_name
- MolClass ID
- 33758
- InChIKey
- CMZACEALZURUGE-QXMHVHEDSA-N
- Canonical SMILES
- O=C(O)C=CC(=O)Nc2ccccc2(C#Cc1ccc(cc1)Br)
- Standard InChI
- InChI=1S/C18H12BrNO3/c19-15-9-6-13(7-10-15)5-8-14-3-1-2-4-16(14)20-17(21)11-12-18(22)23/h1-4,6-7,9-12H,(H,20,21)(H,22,23)/b12-11-
- Stored Murcko scaffold
- C(#Cc1ccccc1)c2ccccc2
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.
- 47195562#28875
- KM 08947#55864
- CN(C)C=CC(=O)c1ccc(C#Cc2ccccc2)cc1#150832
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.338
- 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 · 17415422
Mitochondrial Fusion
Dataset #19 · 17415422