Structure of molecule 46895

Molecule card · MolClass #46895

4252170

4252170: 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
4252170Mitochondrial Fusion · compound_name
MolClass ID
46895
InChIKey
JYOQCCFYSJPSLC-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)OC(=O)N2CCCC2(C(=O)NC(Cc1ccccc1)C(=O)O)
Standard InChI
InChI=1S/C19H26N2O5/c1-19(2,3)26-18(25)21-11-7-10-15(21)16(22)20-14(17(23)24)12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,22)(H,23,24)
Stored Murcko scaffold
[N]1CCCC1[CH]NCCc2ccccc2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
95.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
362.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.291
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 · 4252170