Molecule card · MolClass #49777

24782919

24782919: 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: 24782919Mitochondrial Fusion · compound_name
MolClass ID: 49777
InChIKey: QOZGQYGMUOJTHD-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)NC(=O)CSC4=Nc2ccccc2C(=O)N4(CCCN3CCC(C)CC3)
Standard InChI: InChI=1S/C27H34N4O2S/c1-3-21-9-11-22(12-10-21)28-25(32)19-34-27-29-24-8-5-4-7-23(24)26(33)31(27)16-6-15-30-17-13-20(2)14-18-30/h4-5,7-12,20H,3,6,13-19H2,1-2H3,(H,28,32)
Stored Murcko scaffold: N1=C(SC[CH]Nc2ccccc2)N([CH]c3ccccc13)CCCN4CCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.548; 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 · 24782919