Molecule card · MolClass #45081
24822816
24822816: 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
- 24822816Mitochondrial Fusion · compound_name
- MolClass ID
- 45081
- InChIKey
- FKDUGTDVNUGXEC-UHFFFAOYSA-N
- Canonical SMILES
- O=C4NC(=O)C(=NNC(=O)C1COc2cc3ccccc3(cc2(O1)))C(=O)N4
- Standard InChI
- InChI=1S/C17H12N4O6/c22-14(21-20-13-15(23)18-17(25)19-16(13)24)12-7-26-10-5-8-3-1-2-4-9(8)6-11(10)27-12/h1-6,12H,7H2,(H,21,22)(H2,18,19,23,24,25)
- Stored Murcko scaffold
- N(N[CH]C1Oc2cc3ccccc3cc2OC1)=C4[CH]N[CH]N[CH]4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.798
- 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 · 24822816