Structure of molecule 26743

Molecule card · MolClass #26743

22414059

22414059: 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
22414059Antifungal Pump Inhibitors · compound_name
22414059Mitochondrial Fusion · compound_name
MolClass ID
26743
InChIKey
FPDXZHPZMYTSLU-UHFFFAOYSA-N
Canonical SMILES
C#CCCNC2=NC(=CN(Cc1ccccc1)C2(=O))Cl
Standard InChI
InChI=1S/C15H14ClN3O/c1-2-3-9-17-14-15(20)19(11-13(16)18-14)10-12-7-5-4-6-8-12/h1,4-8,11H,3,9-10H2,(H,17,18)
Stored Murcko scaffold
N1=C[CH]N(C=C1)Cc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
44.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
287.745 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.654
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 · 22414059

  • Mitochondrial Fusion

    Dataset #19 · 22414059