Molecule card · MolClass #39087
7970654
7970654: 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
- 7970654Mitochondrial Fusion · compound_name
- MolClass ID
- 39087
- InChIKey
- NKGWBIAGODXUOS-UHFFFAOYSA-N
- Canonical SMILES
- CCOCCCNC(=O)c2cc1C(=O)N3C=CC=C(C)C3(=Nc1n2(C))
- Standard InChI
- InChI=1S/C18H22N4O3/c1-4-25-10-6-8-19-17(23)14-11-13-16(21(14)3)20-15-12(2)7-5-9-22(15)18(13)24/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,19,23)
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]c3cc[nH]c13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.231
- 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 · 7970654