Molecule card · MolClass #47988

17432063

17432063: 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: 17432063Mitochondrial Fusion · compound_name
MolClass ID: 47988
InChIKey: CSODVLQMUHMFOB-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c(C)c(c1)Oc2ncnc(N)c2[N+](=O)[O-]
Standard InChI: InChI=1S/C13H14N4O3/c1-7-4-8(2)9(3)10(5-7)20-13-11(17(18)19)12(14)15-6-16-13/h4-6H,1-3H3,(H2,14,15,16)
Stored Murcko scaffold: n1cnc(Oc2ccccc2)cc1

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.

630125-99-4#3502
1908815#16288
1545-0140#24503
47195280#27156
47194117#29921
24804559#29934
24808525#32556
4263665#33629
24814273#48416
17410391#51081

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 274.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.699; 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 · 17432063