Structure of molecule 47078

Molecule card · MolClass #47078

22411664

22411664: 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
22411664Mitochondrial Fusion · compound_name
MolClass ID
47078
InChIKey
DQGLNLRLLSVKMR-GZTJUZNOSA-N
Canonical SMILES
CC(C)n3c(C)cc(C=C2NC(=O)N(c1ccccc1)C2(=O))c3(C)
Standard InChI
InChI=1S/C19H21N3O2/c1-12(2)21-13(3)10-15(14(21)4)11-17-18(23)22(19(24)20-17)16-8-6-5-7-9-16/h5-12H,1-4H3,(H,20,24)/b17-11+
Stored Murcko scaffold
c1ccc(cc1)N2[CH]NC(=Cc3cc[nH]c3)[CH]2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
54.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
323.39 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.589
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 · 22411664