Molecule card · MolClass #41212

24782153

24782153: 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: 24782153Mitochondrial Fusion · compound_name
MolClass ID: 41212
InChIKey: DHCHGPDTCOIGAJ-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(CN2CCNC(=O)C2(CC(=O)NCc1csc(n1)C(C)C))c(c3)OC
Standard InChI: InChI=1S/C22H30N4O4S/c1-14(2)22-25-16(13-31-22)11-24-20(27)10-18-21(28)23-7-8-26(18)12-15-5-6-17(29-3)9-19(15)30-4/h5-6,9,13-14,18H,7-8,10-12H2,1-4H3,(H,23,28)(H,24,27)
Stored Murcko scaffold: n1cscc1CN[CH]CC2[CH]NCCN2Cc3ccccc3

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.

24799146#43056
24798497#43184

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.009; 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 · 24782153