Molecule card · MolClass #46920

24787710

24787710: 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: 24787710Mitochondrial Fusion · compound_name
MolClass ID: 46920
InChIKey: HGDYABGMCQSIGC-MDZDMXLPSA-N
Canonical SMILES: C=CCOC(=O)C3=C(C)N=C1N(C(=O)CCS1)C3(C=Cc2ccccc2)
Standard InChI: InChI=1S/C20H20N2O3S/c1-3-12-25-19(24)18-14(2)21-20-22(17(23)11-13-26-20)16(18)10-9-15-7-5-4-6-8-15/h3-10,16H,1,11-13H2,2H3/b10-9+
Stored Murcko scaffold: N=1C=CC(C=Cc2ccccc2)N3[CH]CCSC13

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.

3025740#18046
24785478#33918
851693#48255
14741333#48754

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: 84.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.705; 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 · 24787710