Structure of molecule 26644

Molecule card · MolClass #26644

24794388

24794388: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
24794388Antifungal Pump Inhibitors · compound_name
24794388Mitochondrial Fusion · compound_name
MolClass ID
26644
InChIKey
TZJCMLRMAOJSIU-UHFFFAOYSA-N
Canonical SMILES
CCc1c(C)nc(N)nc1N2N=C2SC(C(C)=O)C(C)=O
Standard InChI
InChI=1S/C13H17N5O2S/c1-5-9-6(2)15-12(14)16-11(9)18-13(17-18)21-10(7(3)19)8(4)20/h10H,5H2,1-4H3,(H2,14,15,16)
Stored Murcko scaffold
n1cnc(cc1)N2N=C2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
114.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.373 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.154
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 · 24794388

  • Mitochondrial Fusion

    Dataset #19 · 24794388