Molecule card · MolClass #44054

24809053

24809053: 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: 24809053Mitochondrial Fusion · compound_name
MolClass ID: 44054
InChIKey: SLKBUXDMUWFXNV-UHFFFAOYSA-N
Canonical SMILES: CC(C(=O)NC2=C(C)N(C)N(c1ccccc1)C2(=O))N3C(=O)C4CCCCC4(C3(=O))
Standard InChI: InChI=1S/C22H26N4O4/c1-13-18(22(30)26(24(13)3)15-9-5-4-6-10-15)23-19(27)14(2)25-20(28)16-11-7-8-12-17(16)21(25)29/h4-6,9-10,14,16-17H,7-8,11-12H2,1-3H3,(H,23,27)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C(=CN2)N[CH]CN3[CH]C4CCCCC4[CH]3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.873; 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 · 24809053