Molecule card · MolClass #52569

24790627

24790627: 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: 24790627Mitochondrial Fusion · compound_name
MolClass ID: 52569
InChIKey: PEUNWKYKBOFBPY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1Cl)NC(N(CCCN2CCCC2)Cc4cccn4(Cc3ccc(cc3)Cl))=S
Standard InChI: InChI=1S/C27H32Cl2N4OS/c1-34-26-12-11-23(18-25(26)29)30-27(35)33(17-5-15-31-13-2-3-14-31)20-24-6-4-16-32(24)19-21-7-9-22(28)10-8-21/h4,6-12,16,18H,2-3,5,13-15,17,19-20H2,1H3,(H,30,35)
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.

24790679#49794
24782430#50213
24790628#50874
24789215#51011
24782089#51014
24789213#51015
24783319#52555
24790680#52562

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: 531.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.661; 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 · 24790627