Structure of molecule 39999

Molecule card · MolClass #39999

4265758

4265758: 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
4265758Mitochondrial Fusion · compound_name
MolClass ID
39999
InChIKey
UFYVRKXPZUGDNT-UHFFFAOYSA-N
Canonical SMILES
CCC(=O)N3c4ccccc4(N=C1CCCC(O)=C1C3(c2cccnc2))
Standard InChI
InChI=1S/C21H21N3O2/c1-2-19(26)24-17-10-4-3-8-15(17)23-16-9-5-11-18(25)20(16)21(24)14-7-6-12-22-13-14/h3-4,6-8,10,12-13,21,25H,2,5,9,11H2,1H3
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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
65.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.411 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.454
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 · 4265758