Molecule card · MolClass #46918

14735404

14735404: 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: 14735404Mitochondrial Fusion · compound_name
MolClass ID: 46918
InChIKey: CPVVIKXJXDBAEW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCN(CC1)C=2C(=O)C(=O)C=2(NCCCN(CC)CC)
Standard InChI: InChI=1S/C18H30N4O4/c1-4-20(5-2)9-7-8-19-14-15(17(24)16(14)23)21-10-12-22(13-11-21)18(25)26-6-3/h19H,4-13H2,1-3H3
Stored Murcko scaffold: [N]1CCN(C2=C[CH][CH]2)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.

14737109#41235
14731947#41420
7969418#42948

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.637; 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 · 14735404