Structure of molecule 38586

Molecule card · MolClass #38586

17386616

17386616: 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
17386616Mitochondrial Fusion · compound_name
MolClass ID
38586
InChIKey
PVTCNFFCFQDLGK-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)CN4N=Nc5c3c(nc1CCCc1c3(c2ccccc2))sc5(C4(=O))
Standard InChI
InChI=1S/C21H18N4O3S/c1-2-28-15(26)11-25-21(27)19-18(23-24-25)17-16(12-7-4-3-5-8-12)13-9-6-10-14(13)22-20(17)29-19/h3-5,7-8H,2,6,9-11H2,1H3
Stored Murcko scaffold
n1ncc2sc3nc4c(c(-c5ccccc5)c3c2n1)CCC4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
112.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
406.46 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.659
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 · 17386616