Structure of molecule 42719

Molecule card · MolClass #42719

7967407

7967407: 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
7967407Mitochondrial Fusion · compound_name
MolClass ID
42719
InChIKey
PYBLJLGNUCLVOI-UHFFFAOYSA-N
Canonical SMILES
CC1CCC3(CC1)(OC(=O)C(C)=C3(C(=O)NC2CCCCC2(C)))
Standard InChI
InChI=1S/C19H29NO3/c1-12-8-10-19(11-9-12)16(14(3)18(22)23-19)17(21)20-15-7-5-4-6-13(15)2/h12-13,15H,4-11H2,1-3H3,(H,20,21)
Stored Murcko scaffold
O1[CH]C=C([CH]NC2CCCCC2)C13CCCCC3

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
55.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
319.439 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.733
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 · 7967407