Structure of molecule 32944

Molecule card · MolClass #32944

17407783

17407783: 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
17407783Antifungal Pump Inhibitors · compound_name
17407783Mitochondrial Fusion · compound_name
MolClass ID
32944
InChIKey
UPSVKSUEPUIPCI-UHFFFAOYSA-N
Canonical SMILES
CCNc2nc(N)c(C(=C(C#N)C#N)c1ccccc1)s2
Standard InChI
InChI=1S/C15H13N5S/c1-2-19-15-20-14(18)13(21-15)12(11(8-16)9-17)10-6-4-3-5-7-10/h3-7H,2,18H2,1H3,(H,19,20)
Stored Murcko scaffold
n1csc(c1)[CH]c2ccccc2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
126.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.448
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 · 17407783

  • Mitochondrial Fusion

    Dataset #19 · 17407783