Structure of molecule 34031

Molecule card · MolClass #34031

4264955

4264955: 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
4264955Antifungal Pump Inhibitors · compound_name
4264955Mitochondrial Fusion · compound_name
MolClass ID
34031
InChIKey
ZUMRLAHQBUJLIY-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(nc(N)n1)n2nc(C)cc2(C)
Standard InChI
InChI=1S/C10H13N5/c1-6-5-9(13-10(11)12-6)15-8(3)4-7(2)14-15/h4-5H,1-3H3,(H2,11,12,13)
Stored Murcko scaffold
n1cnc(cc1)-n2nccc2

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
69.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
203.244 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.241
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 · 4264955

  • Mitochondrial Fusion

    Dataset #19 · 4264955