Molecule card · MolClass #44996

860490

860490: 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: 860490Mitochondrial Fusion · compound_name
MolClass ID: 44996
InChIKey: IMIQHVYDLXKQEK-ZHACJKMWSA-N
Canonical SMILES: CCOC(=O)C3=C(C)N=C1N(C(=O)C(C)S1)C3(C=Cc2ccccc2(OC))
Standard InChI: InChI=1S/C20H22N2O4S/c1-5-26-19(24)17-12(2)21-20-22(18(23)13(3)27-20)15(17)11-10-14-8-6-7-9-16(14)25-4/h6-11,13,15H,5H2,1-4H3/b11-10+
Stored Murcko scaffold: N=1C=CC(C=Cc2ccccc2)N3[CH]CSC13

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.

14740730#39797
860713#44545

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.363; 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 · 860490