Molecule card · MolClass #40403

24799564

24799564: 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: 24799564Mitochondrial Fusion · compound_name
MolClass ID: 40403
InChIKey: NZJVXVYMYJGKFE-UHFFFAOYSA-N
Canonical SMILES: COC1CCN(CC1)C(=O)CC2C(=O)NCCN2(CC(C)(C)C)
Standard InChI: InChI=1S/C17H31N3O3/c1-17(2,3)12-20-10-7-18-16(22)14(20)11-15(21)19-8-5-13(23-4)6-9-19/h13-14H,5-12H2,1-4H3,(H,18,22)
Stored Murcko scaffold: [CH](N1CCCCC1)CC2[CH]NCCN2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 61.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.426; 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 · 24799564