Molecule card · MolClass #51139

17407079

17407079: 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: 17407079Mitochondrial Fusion · compound_name
MolClass ID: 51139
InChIKey: OUMOCZYTTNFGNH-UHFFFAOYSA-N
Canonical SMILES: CCNC(NNC(=O)c2cc(nc1ccccc12)c3ccc(cc3)OCC)=S
Standard InChI: InChI=1S/C21H22N4O2S/c1-3-22-21(28)25-24-20(26)17-13-19(23-18-8-6-5-7-16(17)18)14-9-11-15(12-10-14)27-4-2/h5-13H,3-4H2,1-2H3,(H,24,26)(H2,22,25,28)
Stored Murcko scaffold: n1c2ccccc2ccc1-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.

107027-12-3#6917
16219029#9401
1721516#12441
3630-0410#24914
K783-3556#24995
49714036#30969
22403041#34919
22413217#49936
OC(=O)c1cc(nc2c(=O)cc(O)c(=O)c12)c1ccccc1#150903
CN(C)c1ccc(cc1)c1ccc2ccccc2n1#151127
CCOC(=O)c1ccc2nc(cc(O)c2c1)c1ccccc1#154783

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.719; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17407079