Molecule card · MolClass #49794

24790679

24790679: 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: 24790679Mitochondrial Fusion · compound_name
MolClass ID: 49794
InChIKey: JKUNUPFGZSGECC-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NC(N(CCCN2CCCC2)Cc4cccn4(Cc3ccc(cc3)Cl))=S
Standard InChI: InChI=1S/C27H33ClN4OS/c1-33-26-9-4-7-24(19-26)29-27(34)32(18-6-16-30-14-2-3-15-30)21-25-8-5-17-31(25)20-22-10-12-23(28)13-11-22/h4-5,7-13,17,19H,2-3,6,14-16,18,20-21H2,1H3,(H,29,34)
Stored Murcko scaffold: c1ccc(cc1)N[CH]N(Cc2cccn2Cc3ccccc3)CCCN4CCCC4

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.

24782430#50213
24790628#50874
24789215#51011
24782089#51014
24789213#51015
24783319#52555
24790680#52562
24790627#52569

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.097 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.039; 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 · 24790679