Molecule card · MolClass #36794

14737871

14737871: 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: 14737871Mitochondrial Fusion · compound_name
MolClass ID: 36794
InChIKey: DSRVJKRBCPAVJG-UHFFFAOYSA-N
Canonical SMILES: CCCCc2nn(c1cc(ccc1(OC))Cl)c3CC(C)(C)CC(=O)c23
Standard InChI: InChI=1S/C20H25ClN2O2/c1-5-6-7-14-19-16(11-20(2,3)12-17(19)24)23(22-14)15-10-13(21)8-9-18(15)25-4/h8-10H,5-7,11-12H2,1-4H3
Stored Murcko scaffold: n1cc2[CH]CCCc2n1-c3ccccc3

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.

14729011#33865
14737872#36193
14737425#37330
861822#41053

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.878 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.538; 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 · 14737871