Molecule card · MolClass #49446

24802724

24802724: 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: 24802724Mitochondrial Fusion · compound_name
MolClass ID: 49446
InChIKey: IJLFPQDXCYIPKB-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(NC(N1CCN(CC1)C(c2ccccc2)c3ccccc3)=S)
Standard InChI: InChI=1S/C25H27N3OS/c1-29-23-15-9-8-14-22(23)26-25(30)28-18-16-27(17-19-28)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,24H,16-19H2,1H3,(H,26,30)
Stored Murcko scaffold: c1ccc(cc1)N[CH]N2CCN(CC2)C(c3ccccc3)c4ccccc4

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.

24789510#49660
O=C(Nc1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1#154616

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.217; 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 · 24802724