Molecule card · MolClass #51534
14738724
14738724: 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
- 14738724Mitochondrial Fusion · compound_name
- MolClass ID
- 51534
- InChIKey
- IIBZTYUIHARCEJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(cc(C)c1Br)OCC(=O)Nc2ccncc2
- Standard InChI
- InChI=1S/C15H15BrN2O2/c1-10-7-13(8-11(2)15(10)16)20-9-14(19)18-12-3-5-17-6-4-12/h3-8H,9H2,1-2H3,(H,17,18,19)
- Stored Murcko scaffold
- n1ccc(cc1)N[CH]COc2ccccc2
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.
- 14729153#51765
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.673
- 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.
Mitochondrial Fusion
Dataset #19 · 14738724