Structure of molecule 50140

Molecule card · MolClass #50140

22405995

22405995: 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
22405995Mitochondrial Fusion · compound_name
MolClass ID
50140
InChIKey
WOOZBUBGMIFTNL-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1(C))n4c(C)cc(C=2CSC(=NN=2)NC3CC3)c4(C)
Standard InChI
InChI=1S/C20H24N4S/c1-12-5-8-17(9-13(12)2)24-14(3)10-18(15(24)4)19-11-25-20(23-22-19)21-16-6-7-16/h5,8-10,16H,6-7,11H2,1-4H3,(H,21,23)
Stored Murcko scaffold
N=1N=C(c2ccn(c2)-c3ccccc3)CSC1NC4CC4

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
66.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
352.498 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.358
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 · 22405995