Structure of molecule 49930

Molecule card · MolClass #49930

22411864

22411864: 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
22411864Mitochondrial Fusion · compound_name
MolClass ID
49930
InChIKey
QXFANYYCBMPJDC-XIEYBQDHSA-N
Canonical SMILES
Cc1ccc(cc1)NC(=O)CC4C(=O)N=C(NN=C3CCCc2ccccc23)S4
Standard InChI
InChI=1S/C22H22N4O2S/c1-14-9-11-16(12-10-14)23-20(27)13-19-21(28)24-22(29-19)26-25-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-12,19H,4,6,8,13H2,1H3,(H,23,27)(H,24,26,28)/b25-18+
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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
108.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
406.503 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.305
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 · 22411864