Molecule card · MolClass #43496

7968609

7968609: 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: 7968609Mitochondrial Fusion · compound_name
MolClass ID: 43496
InChIKey: LUSHEDJCRQQMDS-UHFFFAOYSA-N
Canonical SMILES: COc3cccc(CNC(=O)Cn1cc2CCCCc2(n1))c3
Standard InChI: InChI=1S/C17H21N3O2/c1-22-15-7-4-5-13(9-15)10-18-17(21)12-20-11-14-6-2-3-8-16(14)19-20/h4-5,7,9,11H,2-3,6,8,10,12H2,1H3,(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
7967833#42562

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: 299.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.329; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 7968609