Structure of molecule 40211

Molecule card · MolClass #40211

24800815

24800815: 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
24800815Mitochondrial Fusion · compound_name
MolClass ID
40211
InChIKey
PZONIPUXJIVZSO-UHFFFAOYSA-N
Canonical SMILES
Cc3ccccc3(CNC(=O)CC2C(=O)NCCN2(Cc1c(F)cccc1Cl))
Standard InChI
InChI=1S/C21H23ClFN3O2/c1-14-5-2-3-6-15(14)12-25-20(27)11-19-21(28)24-9-10-26(19)13-16-17(22)7-4-8-18(16)23/h2-8,19H,9-13H2,1H3,(H,24,28)(H,25,27)
Stored Murcko scaffold
c1ccc(cc1)CN[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
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
61.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.878 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.098
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 · 24800815