Structure of molecule 17228

Molecule card · MolClass #17228

1526780

1526780: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
17228
InChIKey
QELIXOYLEJDYGT-UHFFFAOYSA-N
Canonical SMILES
CC(C)Oc1ccc(cc1)Cc2cnc(N)nc2(N)
Standard InChI
InChI=1S/C14H18N4O/c1-9(2)19-12-5-3-10(4-6-12)7-11-8-17-14(16)18-13(11)15/h3-6,8-9H,7H2,1-2H3,(H4,15,16,17,18)
Stored Murcko scaffold
n1cncc(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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
87.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
258.319 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.947
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1526780