Molecule card · MolClass #47397

24820818

24820818: 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: 24820818Mitochondrial Fusion · compound_name
MolClass ID: 47397
InChIKey: WWEMTCBGYKIQKE-UHFFFAOYSA-N
Canonical SMILES: CCCC2(CCC)(C(=O)N=C(Nc1ccc(C)cc1)NC2(=O))
Standard InChI: InChI=1S/C17H23N3O2/c1-4-10-17(11-5-2)14(21)19-16(20-15(17)22)18-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)
Stored Murcko scaffold: N=1[CH]C[CH]NC1Nc2ccccc2

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.

22413472#47093
862056#47258

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.284; 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 · 24820818