Structure of molecule 41788

Molecule card · MolClass #41788

24800635

24800635: 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
24800635Mitochondrial Fusion · compound_name
MolClass ID
41788
InChIKey
VKCHXCUFZBVJFQ-UHFFFAOYSA-N
Canonical SMILES
O=C(CC2C(=O)NCCN2(Cc1c(F)cccc1Cl))NCCc3ccccn3
Standard InChI
InChI=1S/C20H22ClFN4O2/c21-16-5-3-6-17(22)15(16)13-26-11-10-25-20(28)18(26)12-19(27)24-9-7-14-4-1-2-8-23-14/h1-6,8,18H,7,9-13H2,(H,24,27)(H,25,28)
Stored Murcko scaffold
n1ccccc1CCN[CH]CC2[CH]NCCN2Cc3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
74.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.866 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.656
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 · 24800635