Structure of molecule 41764

Molecule card · MolClass #41764

3717456

3717456: 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
3717456Mitochondrial Fusion · compound_name
MolClass ID
41764
InChIKey
PUOCBSFTZJMQPP-UHFFFAOYSA-N
Canonical SMILES
O=C(NCCN1CCOCC1)NC2(Oc3ccc(cc3(O2))Cl)C(F)(F)F
Standard InChI
InChI=1S/C15H17ClF3N3O4/c16-10-1-2-11-12(9-10)26-15(25-11,14(17,18)19)21-13(23)20-3-4-22-5-7-24-8-6-22/h1-2,9H,3-8H2,(H2,20,21,23)
Stored Murcko scaffold
O1CCN(CC1)CCN[CH]NC2Oc3ccccc3O2

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
72.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
395.762 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.319
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 · 3717456