Molecule card · MolClass #40858

857399

857399: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 857399Mitochondrial Fusion · compound_name
MolClass ID: 40858
InChIKey: IRSZUHDOLCNHFN-POHAHGRESA-N
Canonical SMILES: CN(C)C=C1N=C(OC1(=O))c2ccc(cc2Cl)Cl
Standard InChI: InChI=1S/C12H10Cl2N2O2/c1-16(2)6-10-12(17)18-11(15-10)8-4-3-7(13)5-9(8)14/h3-6H,1-2H3/b10-6-
Stored Murcko scaffold: n1ccoc1-c2ccccc2

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.

3037002#17893
ZINC01495950#23454
22408619#37989
17406886#38887
14727846#39123
4246522#52166
4245002#52179
CCCCOc1ccc(cc1)c1oc(=O)c(=COCC)n1#151646
COc1cccc(c1)c1oc(N)c(n1)C#N#154896

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 41.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.126 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.603; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 857399