Structure of molecule 4630

Molecule card · MolClass #4630

6628-97-3

6628-97-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24824101Mitochondrial Fusion · compound_name
MolClass ID
4630
InChIKey
OPECBHGHSFBITB-UHFFFAOYSA-N
Canonical SMILES
O=C2C=C(Nc1ccccc1)C(=O)c3ccccc23
Standard InChI
InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h1-10,17H
Stored Murcko scaffold
c1ccc(cc1)Nc2ccc3ccccc3c2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
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
46.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
249.265 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.406
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.

  • Toxicity Benchmark

    Dataset #5 · 6628-97-3

  • Ames Categorization

    Dataset #6 · 6628-97-3

  • Mitochondrial Fusion

    Dataset #19 · 24824101