Molecule card · MolClass #49753

24783391

24783391: 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: 24783391Mitochondrial Fusion · compound_name
MolClass ID: 49753
InChIKey: YGJOCQUIAVZCJJ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ccc1Cl)NC(N(Cc2ccc(cc2)C(=O)O)Cc3ccc(cc3)Br)=S
Standard InChI: InChI=1S/C23H20BrClN2O2S/c1-15-12-20(10-11-21(15)25)26-23(30)27(14-17-4-8-19(24)9-5-17)13-16-2-6-18(7-3-16)22(28)29/h2-12H,13-14H2,1H3,(H,26,30)(H,28,29)
Stored Murcko scaffold: c1ccc(cc1)N[CH]N(Cc2ccccc2)Cc3ccccc3

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.

24814992#49303
24815304#49328
24790811#49609

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.841 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.935; 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 · 24783391