Molecule card · MolClass #17078

1698103

1698103: 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: 17078
InChIKey: BXIZJGZAEAKYFL-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)c2cc(C)n3nc(cc3(n2))C(N)=O
Standard InChI: InChI=1S/C16H16N4O2/c1-3-22-12-6-4-11(5-7-12)13-8-10(2)20-15(18-13)9-14(19-20)16(17)21/h4-9H,3H2,1-2H3,(H2,17,21)
Stored Murcko scaffold: n1ccc2nc(ccn12)-c3ccccc3

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.

738352#10730
1912010#15683
CCOC(=O)c1cnn2C(=CC(=Nc21)c1ccc(C)cc1)C(F)(F)F#151132

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.576; 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 · 1698103