Molecule card · MolClass #42562

7967833

7967833: 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: 7967833Mitochondrial Fusion · compound_name
MolClass ID: 42562
InChIKey: IOTAEXWEDZFABT-UHFFFAOYSA-N
Canonical SMILES: O=C(Cn1cc2CCCCc2(n1))NCc3cccc(c3)Cl
Standard InChI: InChI=1S/C16H18ClN3O/c17-14-6-3-4-12(8-14)9-18-16(21)11-20-10-13-5-1-2-7-15(13)19-20/h3-4,6,8,10H,1-2,5,7,9,11H2,(H,18,21)
Stored Murcko scaffold: n1c2c(cn1C[CH]NCc3ccccc3)CCCC2

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.

7966764#39519
7968946#41277
7968609#43496

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.787 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.036; 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 · 7967833