Structure of molecule 47850

Molecule card · MolClass #47850

4247497

4247497: 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
4247497Mitochondrial Fusion · compound_name
MolClass ID
47850
InChIKey
JZLYNIACPQFENR-RQZCQDPDSA-N
Canonical SMILES
Oc3ccccc3(N=CC=1C(=O)c2ccccc2(C=1(O)))
Standard InChI
InChI=1S/C16H11NO3/c18-14-8-4-3-7-13(14)17-9-12-15(19)10-5-1-2-6-11(10)16(12)20/h1-9,18-19H/b17-9+
Stored Murcko scaffold
N(=CC=1[CH]c2ccccc2C1)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
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
69.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
265.264 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.611
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 · 4247497