Molecule card · MolClass #40184
4246214
4246214: 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
- 4246214Mitochondrial Fusion · compound_name
- MolClass ID
- 40184
- InChIKey
- IDSISCFUMKTLTR-UHFFFAOYSA-N
- Canonical SMILES
- CC3=CC=CN4C(=O)c5cc(C(=O)N1CCC2(CC1)(OCCO2))n(C)c5(N=C34)
- Standard InChI
- InChI=1S/C20H22N4O4/c1-13-4-3-7-24-16(13)21-17-14(18(24)25)12-15(22(17)2)19(26)23-8-5-20(6-9-23)27-10-11-28-20/h3-4,7,12H,5-6,8-11H2,1-2H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]c3cc([CH]N4CCC5(OCCO5)CC4)[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.866
- 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 · 4246214