Molecule card · MolClass #41833

7964900

7964900: 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: 7964900Mitochondrial Fusion · compound_name
MolClass ID: 41833
InChIKey: KLHODYLJJSWBOD-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)c4cc(C(=O)NCCCN1CCCC1(=O))n(C)c4(c2ccccc23)
Standard InChI: InChI=1S/C21H24N4O3/c1-23-17(20(27)22-10-6-12-25-11-5-9-18(25)26)13-15-19(23)14-7-3-4-8-16(14)24(2)21(15)28/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,22,27)
Stored Murcko scaffold: n1cc2cc([CH]NCCCN3[CH]CCC3)[nH]c2c4ccccc14

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: 74.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.64; 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 · 7964900