Molecule card · MolClass #44107
4259064
4259064: 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
- 4259064Mitochondrial Fusion · compound_name
- MolClass ID
- 44107
- InChIKey
- LPTMZIPOOYNEGW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCC4(CC1)(C(C#N)=C(N)Oc3c4(c(C)nn3(c2cccc(c2)Cl)))
- Standard InChI
- InChI=1S/C21H22ClN5O3/c1-3-29-20(28)26-9-7-21(8-10-26)16(12-23)18(24)30-19-17(21)13(2)25-27(19)15-6-4-5-14(22)11-15/h4-6,11H,3,7-10,24H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(OC=CC23CC[N]CC3)n1-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.885 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.685
- 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 · 4259064