Molecule card · MolClass #48689

24810452

24810452: 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: 24810452Mitochondrial Fusion · compound_name
MolClass ID: 48689
InChIKey: NPWDQTZKIPSCQE-UHFFFAOYSA-N
Canonical SMILES: CC(CN1CCCCC1)C(=O)NNC(=O)C34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C20H33N3O2/c1-14(13-23-5-3-2-4-6-23)18(24)21-22-19(25)20-10-15-7-16(11-20)9-17(8-15)12-20/h14-17H,2-13H2,1H3,(H,21,24)(H,22,25)
Stored Murcko scaffold: [CH](NN[CH]C12CC3CC(CC(C3)C1)C2)CCN4CCCCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.386; 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 · 24810452