Structure of molecule 40959

Molecule card · MolClass #40959

24799233

24799233: 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
24799233Mitochondrial Fusion · compound_name
MolClass ID
40959
InChIKey
HCADJUFNLSHOGJ-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(CNC(=O)CC2C(=O)NCCN2(Cc1ccccc1C(F)(F)F))on3
Standard InChI
InChI=1S/C19H21F3N4O3/c1-12-8-14(29-25-12)10-24-17(27)9-16-18(28)23-6-7-26(16)11-13-4-2-3-5-15(13)19(20,21)22/h2-5,8,16H,6-7,9-11H2,1H3,(H,23,28)(H,24,27)
Stored Murcko scaffold
n1oc(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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
87.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
410.391 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.716
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 · 24799233