Structure of molecule 40697

Molecule card · MolClass #40697

4262742

4262742: 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
4262742Mitochondrial Fusion · compound_name
MolClass ID
40697
InChIKey
ZDZQRBHKHMWDSY-UHFFFAOYSA-N
Canonical SMILES
CC(=O)N3c4ccccc4(N=C1CCCC(O)=C1C3(c2cccnc2))
Standard InChI
InChI=1S/C20H19N3O2/c1-13(24)23-17-9-3-2-7-15(17)22-16-8-4-10-18(25)19(16)20(23)14-6-5-11-21-12-14/h2-3,5-7,9,11-12,20,25H,4,8,10H2,1H3
Stored Murcko scaffold
n1cccc(c1)C2[N]c3ccccc3N=C4C2=CCCC4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
65.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
333.385 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.201
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 · 4262742