Structure of molecule 45378

Molecule card · MolClass #45378

17503742

17503742: 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
17503742Mitochondrial Fusion · compound_name
MolClass ID
45378
InChIKey
ZTJZAGGAESNMSR-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))C(=O)NNC2=CC(=O)CC(C)(C)C2
Standard InChI
InChI=1S/C17H22N2O4/c1-17(2)9-12(8-13(20)10-17)18-19-16(21)11-5-6-14(22-3)15(7-11)23-4/h5-8,18H,9-10H2,1-4H3,(H,19,21)
Stored Murcko scaffold
c1ccc(cc1)[CH]NNC2=C[CH]CCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
76.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
318.368 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.61
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 17503742