Molecule card · MolClass #45845

14718737

14718737: 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: 14718737Mitochondrial Fusion · compound_name
MolClass ID: 45845
InChIKey: YBLJJUJKZAXDPG-NSIKDUERSA-N
Canonical SMILES: C=CCN1C=CC(=CC=C(C#N)C(=O)OCC)C=C1
Standard InChI: InChI=1S/C15H16N2O2/c1-3-9-17-10-7-13(8-11-17)5-6-14(12-16)15(18)19-4-2/h3,5-8,10-11H,1,4,9H2,2H3/b14-6-
Stored Murcko scaffold: [CH]1C=CNC=C1

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 00797#252
Mimosine#1715
cp102#9272
cp107#9273
cp20#9274
cp21#9275
cp24#9276
cp25#9277
cp29#9278
cp41#9279
cp94#9280
HMDB04194#24138
4240519#29676
26662709#29890
26660949#34760
NC(CN1C=CC(=O)C(O)=C1)C(O)=O#155404

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.411; 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 · 14718737