Structure of molecule 40742

Molecule card · MolClass #40742

24831263

24831263: 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
24831263Mitochondrial Fusion · compound_name
MolClass ID
40742
InChIKey
ALBGZIDOKVEHKC-UHFFFAOYSA-N
Canonical SMILES
CCOCc3c4ccccc4(oc3(C(=O)NC=1Nc2ccccc2(N=C(CC)C=1(C(=O)OCC))))
Standard InChI
InChI=1S/C26H27N3O5/c1-4-18-22(26(31)33-6-3)24(28-20-13-9-8-12-19(20)27-18)29-25(30)23-17(15-32-5-2)16-11-7-10-14-21(16)34-23/h7-14,28H,4-6,15H2,1-3H3,(H,29,30)
Stored Murcko scaffold
N1=CC=C(N[CH]c2oc3ccccc3c2)Nc4ccccc14

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
10
CDK 2.12 · 2026-08-19
Topological polar surface area
102.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
461.511 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.192
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 · 24831263