Molecule card · MolClass #44778
24784470
24784470: 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
- 24784470Mitochondrial Fusion · compound_name
- MolClass ID
- 44778
- InChIKey
- ICDONXHBWQMWTK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=3C(C)=Nc4ccccc4(NC=3(NC(=O)C(c1ccccc1)c2ccccc2))
- Standard InChI
- InChI=1S/C27H25N3O3/c1-3-33-27(32)23-18(2)28-21-16-10-11-17-22(21)29-25(23)30-26(31)24(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,24,29H,3H2,1-2H3,(H,30,31)
- Stored Murcko scaffold
- N1=CC=C(N[CH]C(c2ccccc2)c3ccccc3)Nc4ccccc14
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.276
- 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 · 24784470