Structure of molecule 44578

Molecule card · MolClass #44578

17505419

17505419: 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
17505419Mitochondrial Fusion · compound_name
MolClass ID
44578
InChIKey
HLAKLRLRVLQHCS-UHFFFAOYSA-N
Canonical SMILES
CCOc4cc5C(C)CC(C)(C)N6C(=O)C1(C(C#N)=C(N)N2c3ccccc3(NC2(=C1(C#N))))c(c4)c56
Standard InChI
InChI=1S/C28H26N6O2/c1-5-36-16-10-17-15(2)12-27(3,4)34-23(17)18(11-16)28(26(34)35)19(13-29)24(31)33-22-9-7-6-8-21(22)32-25(33)20(28)14-30/h6-11,15,32H,5,12,31H2,1-4H3
Stored Murcko scaffold
c1ccc2c(c1)NC3=CC4(C=CN32)[CH]N5c6c(cccc64)CCC5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
118.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
478.546 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.497
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 · 17505419