Structure of molecule 45635

Molecule card · MolClass #45635

7974116

7974116: 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
7974116Mitochondrial Fusion · compound_name
MolClass ID
45635
InChIKey
JJRIQRCVPQBBSO-GIJQJNRQSA-N
Canonical SMILES
Cc1ccc(O)c(c1)N=CC=2C(=O)c3ccccc3(C=2(O))
Standard InChI
InChI=1S/C17H13NO3/c1-10-6-7-15(19)14(8-10)18-9-13-16(20)11-4-2-3-5-12(11)17(13)21/h2-9,19-20H,1H3/b18-9+
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
279.291 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.048
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 · 7974116