Molecule card · MolClass #41133

17402564

17402564: 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: 17402564Mitochondrial Fusion · compound_name
MolClass ID: 41133
InChIKey: REMVAFSAHRIGFD-JYRVWZFOSA-N
Canonical SMILES: O=C3C1CCN(CC1)C3(=Cc2cc(ccc2Cl)[N+](=O)[O-])
Standard InChI: InChI=1S/C14H13ClN2O3/c15-12-2-1-11(17(19)20)7-10(12)8-13-14(18)9-3-5-16(13)6-4-9/h1-2,7-9H,3-6H2/b13-8-
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C3CCN2CC3

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.

1915238#12709
1947390#18059
859926#39616
17506070#45850
17510804#45855

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.718 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.335; 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 · 17402564