Structure of molecule 43988

Molecule card · MolClass #43988

17511215

17511215: 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
17511215Mitochondrial Fusion · compound_name
MolClass ID
43988
InChIKey
SPYQUUZBXVDPJN-NUGSKGIGSA-N
Canonical SMILES
COc2cccc(C=NNC(=O)C(=O)Nc1ccccc1(OC(F)(F)C(F)F))c2(O)
Standard InChI
InChI=1S/C18H15F4N3O5/c1-29-13-8-4-5-10(14(13)26)9-23-25-16(28)15(27)24-11-6-2-3-7-12(11)30-18(21,22)17(19)20/h2-9,17,26H,1H3,(H,24,27)(H,25,28)/b23-9+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH][CH]Nc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
109.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.323 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.798
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 · 17511215