Structure of molecule 17442

Molecule card · MolClass #17442

1917847

1917847: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
17442
InChIKey
QNKUGDDHXMYMHC-CSKARUKUSA-N
Canonical SMILES
COC2=Nc1ccccc1C2(=CN(C)C)
Standard InChI
InChI=1S/C12H14N2O/c1-14(2)8-10-9-6-4-5-7-11(9)13-12(10)15-3/h4-8H,1-3H3/b10-8+
Stored Murcko scaffold
N1=C[CH]c2ccccc12

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
24.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
202.253 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.58
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 · 1917847