Molecule card · MolClass #15173

1929704

1929704: 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: 15173
InChIKey: ZJHCMJBQSMFUOX-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)n2cnnn2
Standard InChI: InChI=1S/C9H10N4O2/c1-14-7-3-4-9(15-2)8(5-7)13-6-10-11-12-13/h3-6H,1-2H3
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2

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.

1950704#15127
3122917#15159
4091#22450
4259605#27184
4258508#29470
24812806#31757
22416689#34786
842798#35508
24807637#44175
24788090#45952
24828563#46515
24830186#46843
14746747#51345
4265676#52028
CSc1nnnn1c1c(C)cccc1C#154710

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 206.202 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.354; 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 · 1929704