Molecule card · MolClass #26615
4245414
4245414: 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
- 4245414Antifungal Pump Inhibitors · compound_name4245414Mitochondrial Fusion · compound_name
- MolClass ID
- 26615
- InChIKey
- SJDVXCZQYJPNDB-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CC(c1cc2OCOc2(cc1Br))C=4C(=O)CCCC=4(N3)
- Standard InChI
- InChI=1S/C16H14BrNO4/c17-10-6-14-13(21-7-22-14)4-8(10)9-5-15(20)18-11-2-1-3-12(19)16(9)11/h4,6,9H,1-3,5,7H2,(H,18,20)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)C3C=4[CH]CCCC4N[CH]C3
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.
- 4243751#42602
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.191 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.249
- 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 · 4245414
Mitochondrial Fusion
Dataset #19 · 4245414