Molecule card · MolClass #52008
7970223
7970223: 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
- 7970223Mitochondrial Fusion · compound_name
- MolClass ID
- 52008
- InChIKey
- XAIUCROIDCTUSI-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(C(=O)Nc1nnc(o1)c2ccc3CCCCc3(c2))
- Standard InChI
- InChI=1S/C20H19N3O3/c1-25-17-9-5-4-8-16(17)18(24)21-20-23-22-19(26-20)15-11-10-13-6-2-3-7-14(13)12-15/h4-5,8-12H,2-3,6-7H2,1H3,(H,21,23,24)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2ccccc2)-c3ccc4c(c3)CCCC4
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.
- 14739262#51516
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 77.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.732
- 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 · 7970223