Structure of molecule 40359

Molecule card · MolClass #40359

4243895

4243895: 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
4243895Mitochondrial Fusion · compound_name
MolClass ID
40359
InChIKey
LBQXLIVUYMIKEB-UHFFFAOYSA-N
Canonical SMILES
CC1CCOC5(O1)(C(=O)N(CN2CCN(CC2)c3ccccc3(F))c4ccccc45)
Standard InChI
InChI=1S/C23H26FN3O3/c1-17-10-15-29-23(30-17)18-6-2-4-8-20(18)27(22(23)28)16-25-11-13-26(14-12-25)21-9-5-3-7-19(21)24/h2-9,17H,10-16H2,1H3
Stored Murcko scaffold
O1CCCOC12[CH]N(c3ccccc32)CN4CCN(c5ccccc5)CC4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
45.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.47 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.181
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 · 4243895