Molecule card · MolClass #51971

7973800

7973800: 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: 7973800Mitochondrial Fusion · compound_name
MolClass ID: 51971
InChIKey: IETCXMKUYJHABB-OGLSOCIUSA-N
Canonical SMILES: CC(C=C(O)c1ccccc1)=Nc2cccc(O)c2
Standard InChI: InChI=1S/C16H15NO2/c1-12(17-14-8-5-9-15(18)11-14)10-16(19)13-6-3-2-4-7-13/h2-11,18-19H,1H3/b16-10-,17-12+
Stored Murcko scaffold: N(=CC=Cc1ccccc1)c2ccccc2

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.

4255661#27983
4255471#31341
17412671#31905
17412711#48790

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.342; 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 · 7973800