Molecule card · MolClass #45919

24795821

24795821: 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: 24795821Mitochondrial Fusion · compound_name
MolClass ID: 45919
InChIKey: FYQMEFAWDKZUJM-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C1=C(O)C=C(C)N(C1(=O))c2ccc(F)cc2
Standard InChI: InChI=1S/C14H12FNO3/c1-8-7-12(18)13(9(2)17)14(19)16(8)11-5-3-10(15)4-6-11/h3-7,18H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C=CC=C2

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.

LOPAC 01127#834
22413952#32092
843990#32384
17388630#34026
22411625#39733
7967584#42164
22411968#42769
24783864#44491
863118#46556
24806456#48212

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: 57.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.249 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.135; 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 · 24795821