Structure of molecule 46762

Molecule card · MolClass #46762

24801176

24801176: 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
24801176Mitochondrial Fusion · compound_name
MolClass ID
46762
InChIKey
IPSCQGITTLBKGN-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1(C))N2CC(=O)C(=C2(N))c3nc(O)c4ccccc4(n3)
Standard InChI
InChI=1S/C20H18N4O2/c1-11-7-8-13(9-12(11)2)24-10-16(25)17(18(24)21)19-22-15-6-4-3-5-14(15)20(26)23-19/h3-9H,10,21H2,1-2H3,(H,22,23,26)
Stored Murcko scaffold
n1cc2ccccc2nc1C3=CN(c4ccccc4)C[CH]3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
92.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
346.383 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.78
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 · 24801176