Molecule card · MolClass #51330
16953746
16953746: 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
- 16953746Mitochondrial Fusion · compound_name
- MolClass ID
- 51330
- InChIKey
- NRIMEZOCNMKQSR-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c4cc(ccc4(oc3(C(=O)NCc1ccc2OCOc2(c1))))Br
- Standard InChI
- InChI=1S/C18H14BrNO4/c1-10-13-7-12(19)3-5-14(13)24-17(10)18(21)20-8-11-2-4-15-16(6-11)23-9-22-15/h2-7H,8-9H2,1H3,(H,20,21)
- Stored Murcko scaffold
- o1c([CH]NCc2ccc3OCOc3c2)cc4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.661
- 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 · 16953746