Structure of molecule 39188

Molecule card · MolClass #39188

4241468

4241468: 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
4241468Mitochondrial Fusion · compound_name
MolClass ID
39188
InChIKey
FGDAFRKUUBRGOP-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))c4nc5N=C2CCCC(O)=C2C(c3ccccc3)n5(n4)
Standard InChI
InChI=1S/C23H22N4O3/c1-29-18-12-11-15(13-19(18)30-2)22-25-23-24-16-9-6-10-17(28)20(16)21(27(23)26-22)14-7-4-3-5-8-14/h3-5,7-8,11-13,21,28H,6,9-10H2,1-2H3
Stored Murcko scaffold
n1c(nn2c1N=C3C(=CCCC3)C2c4ccccc4)-c5ccccc5

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
81.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.447 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.305
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 · 4241468