Structure of molecule 47008

Molecule card · MolClass #47008

14746399

14746399: 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
14746399Mitochondrial Fusion · compound_name
MolClass ID
47008
InChIKey
IHGRDDAMHPPGJJ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))C4c5cc(OC)c(cc5(CCN4(C3CC(=O)N(c2ccccc2)C3(=O))))OC
Standard InChI
InChI=1S/C29H30N2O6/c1-34-23-11-10-19(15-24(23)35-2)28-21-16-26(37-4)25(36-3)14-18(21)12-13-30(28)22-17-27(32)31(29(22)33)20-8-6-5-7-9-20/h5-11,14-16,22,28H,12-13,17H2,1-4H3
Stored Murcko scaffold
c1ccc(cc1)N2[CH]CC([CH]2)N3CCc4ccccc4C3c5ccccc5

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
77.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
502.559 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.059
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 · 14746399