Molecule card · MolClass #38788

24783685

24783685: 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: 24783685Mitochondrial Fusion · compound_name
MolClass ID: 38788
InChIKey: IKHIKDKCGRRTMP-UHFFFAOYSA-N
Canonical SMILES: Cc4ccc(CN3CCNC(=O)C3(CC(=O)N(C)C(C1CC1)C2CC2))o4
Standard InChI: InChI=1S/C20H29N3O3/c1-13-3-8-16(26-13)12-23-10-9-21-20(25)17(23)11-18(24)22(2)19(14-4-5-14)15-6-7-15/h3,8,14-15,17,19H,4-7,9-12H2,1-2H3,(H,21,25)
Stored Murcko scaffold: [N]([CH]CC1[CH]NCCN1Cc2occc2)C(C3CC3)C4CC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.756; 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 · 24783685