Molecule card · MolClass #45903

24830294

24830294: 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: 24830294Mitochondrial Fusion · compound_name
MolClass ID: 45903
InChIKey: DFTAAYUSFSEGNP-UHFFFAOYSA-N
Canonical SMILES: O=C1NC(C=C(N1)c2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C16H14N2O/c19-16-17-14(12-7-3-1-4-8-12)11-15(18-16)13-9-5-2-6-10-13/h1-11,14H,(H2,17,18,19)
Stored Murcko scaffold: c1ccc(cc1)C2=CC(N[CH]N2)c3ccccc3

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.

47195221#30567
CCOC(=O)C1C(NC(=O)NC=1c1ccccc1)c1cccc(OC)c1OC#152486

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 250.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.106; 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 · 24830294