Molecule card · MolClass #38409

24799231

24799231: 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: 24799231Mitochondrial Fusion · compound_name
MolClass ID: 38409
InChIKey: IBHHWCKCEKWMFQ-UHFFFAOYSA-N
Canonical SMILES: CN(C(=O)CC2C(=O)NCCN2(Cc1ccoc1))C3CCOCC3
Standard InChI: InChI=1S/C17H25N3O4/c1-19(14-3-8-23-9-4-14)16(21)10-15-17(22)18-5-6-20(15)11-13-2-7-24-12-13/h2,7,12,14-15H,3-6,8-11H2,1H3,(H,18,22)
Stored Murcko scaffold: [N]([CH]CC1[CH]NCCN1Cc2cocc2)C3CCOCC3

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: 75.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.695; 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 · 24799231