Structure of molecule 26492

Molecule card · MolClass #26492

22414639

22414639: 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
22414639Antifungal Pump Inhibitors · compound_name
22414639Mitochondrial Fusion · compound_name
MolClass ID
26492
InChIKey
AJYOESSYMNNERE-UHFFFAOYSA-N
Canonical SMILES
CC1Nc2nc(nc(O)c2(NC1(C)))N(C)C
Standard InChI
InChI=1S/C10H17N5O/c1-5-6(2)12-8-7(11-5)9(16)14-10(13-8)15(3)4/h5-6,11H,1-4H3,(H2,12,13,14,16)
Stored Murcko scaffold
n1cnc2NCCNc2c1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
73.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
223.275 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.147
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 · 22414639

  • Mitochondrial Fusion

    Dataset #19 · 22414639