Structure of molecule 41680

Molecule card · MolClass #41680

4246764

4246764: 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
4246764Mitochondrial Fusion · compound_name
MolClass ID
41680
InChIKey
LOCAWWIMTNSDTF-UHFFFAOYSA-N
Canonical SMILES
CC(=O)N3c4ccccc4(N=C1CCCC(O)=C1C3(c2ccc(F)cc2))
Standard InChI
InChI=1S/C21H19FN2O2/c1-13(25)24-18-7-3-2-5-16(18)23-17-6-4-8-19(26)20(17)21(24)14-9-11-15(22)12-10-14/h2-3,5,7,9-12,21,26H,4,6,8H2,1H3
Stored Murcko scaffold
N=1c2ccccc2[N]C(c3ccccc3)C4=CCCCC14

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
52.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.387 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.614
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 · 4246764