Structure of molecule 27362

Molecule card · MolClass #27362

17388597

17388597: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17388597Antifungal Pump Inhibitors · compound_name
17388597Mitochondrial Fusion · compound_name
MolClass ID
27362
InChIKey
ULFUQRBHCCQJNI-UHFFFAOYSA-N
Canonical SMILES
CCn2nc(C)cc2(c1nnc(n1(N))S)
Standard InChI
InChI=1S/C8H12N6S/c1-3-13-6(4-5(2)12-13)7-10-11-8(15)14(7)9/h4H,3,9H2,1-2H3,(H,11,15)
Stored Murcko scaffold
n1nc([nH]c1)-c2ccn[nH]2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
113.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
224.287 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.945
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17388597

  • Mitochondrial Fusion

    Dataset #19 · 17388597