Molecule card · MolClass #40159

24786169

24786169: 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: 24786169Mitochondrial Fusion · compound_name
MolClass ID: 40159
InChIKey: ZLVHPASXVSQWRU-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)CN3CCNC(=O)C3(CC(=O)NCc1cccc(c1)n2cccn2)
Standard InChI: InChI=1S/C21H29N5O2/c1-21(2,3)15-25-11-9-22-20(28)18(25)13-19(27)23-14-16-6-4-7-17(12-16)26-10-5-8-24-26/h4-8,10,12,18H,9,11,13-15H2,1-3H3,(H,22,28)(H,23,27)
Stored Murcko scaffold: n1cccn1-c2cccc(c2)CN[CH]CC3[CH]NCCN3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.782; 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 · 24786169