Molecule card · MolClass #45704

17401625

17401625: 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: 17401625Mitochondrial Fusion · compound_name
MolClass ID: 45704
InChIKey: YKAOBKHQHMTUNS-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)CC2NCCNC2(=O)
Standard InChI: InChI=1S/C14H19N3O4/c1-20-10-5-9(6-11(7-10)21-2)17-13(18)8-12-14(19)16-4-3-15-12/h5-7,12,15H,3-4,8H2,1-2H3,(H,16,19)(H,17,18)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CC2[CH]NCCN2

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.

24788632#42155
14726779#44373
14729745#45915
14722018#45922
24785854#45955
14730731#46042
24792626#47754
4262451#47869
24788269#47899

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.473; 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 · 17401625