Structure of molecule 39051

Molecule card · MolClass #39051

14734178

14734178: 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
14734178Mitochondrial Fusion · compound_name
MolClass ID
39051
InChIKey
QFPVZDFNSWOZGV-RFBIWTDZSA-N
Canonical SMILES
COc1cccc(c1)N=C3Oc4c(C)ncc(CO)c4(C=C3(C(=O)Nc2ccccc2(OC)))
Standard InChI
InChI=1S/C25H23N3O5/c1-15-23-19(16(14-29)13-26-15)12-20(24(30)28-21-9-4-5-10-22(21)32-3)25(33-23)27-17-7-6-8-18(11-17)31-2/h4-13,29H,14H2,1-3H3,(H,28,30)/b27-25-
Stored Murcko scaffold
n1ccc2C=C([CH]Nc3ccccc3)C(=Nc4ccccc4)Oc2c1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
102.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
445.468 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.403
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 · 14734178