Structure of molecule 48633

Molecule card · MolClass #48633

7966044

7966044: 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
7966044Mitochondrial Fusion · compound_name
MolClass ID
48633
InChIKey
PKYOXKUUZNUQHW-LHLOQNFPSA-N
Canonical SMILES
CCOC(=O)c1cccc(c1)NC(=O)C2CCC(CC2)CN=C3C(=O)C(O)=C3N4CCOCC4
Standard InChI
InChI=1S/C25H31N3O6/c1-2-34-25(32)18-4-3-5-19(14-18)27-24(31)17-8-6-16(7-9-17)15-26-20-21(23(30)22(20)29)28-10-12-33-13-11-28/h3-5,14,16-17,30H,2,6-13,15H2,1H3,(H,27,31)/b26-20+
Stored Murcko scaffold
N(=C1[CH]C=C1N2CCOCC2)CC3CCC([CH]Nc4ccccc4)CC3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
117.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
469.531 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.889
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 · 7966044