Structure of molecule 49632

Molecule card · MolClass #49632

24789403

24789403: 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
24789403Mitochondrial Fusion · compound_name
MolClass ID
49632
InChIKey
AGVWNLBHZFOXNP-PCLIKHOPSA-N
Canonical SMILES
COc4ccccc4(NC(=O)CC3C(=O)N=C(NN=C2CCCc1ccccc12)S3)
Standard InChI
InChI=1S/C22H22N4O3S/c1-29-18-12-5-4-10-17(18)23-20(27)13-19-21(28)24-22(30-19)26-25-16-11-6-8-14-7-2-3-9-15(14)16/h2-5,7,9-10,12,19H,6,8,11,13H2,1H3,(H,23,27)(H,24,26,28)/b25-16+
Stored Murcko scaffold
N=1[CH]C(SC1NN=C2c3ccccc3CCC2)C[CH]Nc4ccccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
117.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
422.502 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.783
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 · 24789403