Molecule card · MolClass #42670

7967104

7967104: 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: 7967104Mitochondrial Fusion · compound_name
MolClass ID: 42670
InChIKey: ZKYLEBUPOQAVNH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CNC(=O)Cn2cc3CCCCCc3(n2)
Standard InChI: InChI=1S/C18H23N3O2/c1-23-16-9-7-14(8-10-16)11-19-18(22)13-21-12-15-5-3-2-4-6-17(15)20-21/h7-10,12H,2-6,11,13H2,1H3,(H,19,22)
Stored Murcko scaffold: n1c2c(cn1C[CH]NCc3ccccc3)CCCCC2

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.

7968255#40180
7967440#41333

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.898; 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 · 7967104