Molecule card · MolClass #50874

24790628

24790628: 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: 24790628Mitochondrial Fusion · compound_name
MolClass ID: 50874
InChIKey: SCAPUKMLNDPVEH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC(N(CCCN2CCCC2)Cc4cccn4(Cc3ccc(cc3)Cl))=S
Standard InChI: InChI=1S/C27H33ClN4S/c1-22-7-13-25(14-8-22)29-27(33)32(19-5-17-30-15-2-3-16-30)21-26-6-4-18-31(26)20-23-9-11-24(28)12-10-23/h4,6-14,18H,2-3,5,15-17,19-21H2,1H3,(H,29,33)
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
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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.098 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.561; 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 · 24790628