Structure of molecule 38412

Molecule card · MolClass #38412

17512514

17512514: 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
17512514Mitochondrial Fusion · compound_name
MolClass ID
38412
InChIKey
YGMZBECOGAANCV-UHFFFAOYSA-N
Canonical SMILES
O=C(O)CCCCCN2C(=O)c1c(ccs1)N=C2SCC3=CC(=O)N4C=C(C=CC4(=N3))Cl
Standard InChI
InChI=1S/C21H19ClN4O4S2/c22-13-5-6-16-23-14(10-17(27)26(16)11-13)12-32-21-24-15-7-9-31-19(15)20(30)25(21)8-3-1-2-4-18(28)29/h5-7,9-11H,1-4,8,12H2,(H,28,29)
Stored Murcko scaffold
n1cc2sccc2nc1SCC=3N=C4C=CC=CN4[CH]C3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
156.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
490.986 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.327
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 · 17512514