Structure of molecule 39834

Molecule card · MolClass #39834

14746053

14746053: 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
14746053Mitochondrial Fusion · compound_name
MolClass ID
39834
InChIKey
OPNLAHGAPVZESK-UHFFFAOYSA-N
Canonical SMILES
Cc3cc4C(C)=CC(C)(C)N5C(=O)C2(C(C#N)=C(N)Oc1cc(O)ccc12)c(c3(C))c45
Standard InChI
InChI=1S/C25H23N3O3/c1-12-8-16-13(2)10-24(4,5)28-21(16)20(14(12)3)25(23(28)30)17-7-6-15(29)9-19(17)31-22(27)18(25)11-26/h6-10,29H,27H2,1-5H3
Stored Murcko scaffold
O1C=CC2([CH]N3c4c(cccc42)C=CC3)c5ccccc15

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
99.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
413.469 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.997
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 · 14746053