Molecule card · MolClass #46019

24792124

24792124: 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: 24792124Mitochondrial Fusion · compound_name
MolClass ID: 46019
InChIKey: BCOJDBYFYBZOBP-MHWRWJLKSA-N
Canonical SMILES: COc1ccc(cc1)C=NN2C(C)=CC(C)=CC2(=O)
Standard InChI: InChI=1S/C15H16N2O2/c1-11-8-12(2)17(15(18)9-11)16-10-13-4-6-14(19-3)7-5-13/h4-10H,1-3H3/b16-10+
Stored Murcko scaffold: N(=Cc1ccccc1)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.

14738909#32004
22405230#37334
24802655#40270
14728308#41014
24781344#41036
24793282#41161
7978251#42420
24793261#44688
22403551#47772

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.891; 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 · 24792124