Molecule card · MolClass #46106

4243417

4243417: 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: 4243417Mitochondrial Fusion · compound_name
MolClass ID: 46106
InChIKey: GQHJCAZJUPPGEC-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1ccc(cc1)C(=O)CCCSC=4N=C2CCCC(O)=C2C(c3ccco3)C=4(C#N)
Standard InChI: InChI=1S/C28H30N2O3S/c1-28(2,3)19-13-11-18(12-14-19)22(31)9-6-16-34-27-20(17-29)25(24-10-5-15-33-24)26-21(30-27)7-4-8-23(26)32/h5,10-15,25,32H,4,6-9,16H2,1-3H3
Stored Murcko scaffold: N=1C(SCCC[CH]c2ccccc2)=CC(c3occc3)C4=CCCCC14

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.597; 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 · 4243417