Structure of molecule 32514

Molecule card · MolClass #32514

24821907

24821907: 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
24821907Antifungal Pump Inhibitors · compound_name
24821907Mitochondrial Fusion · compound_name
MolClass ID
32514
InChIKey
XHSZJQLCGQWYPQ-UHFFFAOYSA-N
Canonical SMILES
N#Cc1ccc3c(c1)NC(=O)C2CCCN23
Standard InChI
InChI=1S/C12H11N3O/c13-7-8-3-4-10-9(6-8)14-12(16)11-2-1-5-15(10)11/h3-4,6,11H,1-2,5H2,(H,14,16)
Stored Murcko scaffold
c1ccc2c(c1)N[CH]C3N2CCC3

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
0
CDK 2.12 · 2026-08-19
Topological polar surface area
56.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
213.236 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.399
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 · 24821907

  • Mitochondrial Fusion

    Dataset #19 · 24821907