Molecule card · MolClass #15679

1937160

1937160: 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: 15679
InChIKey: UUPGGGHVAXUNKF-WQRHYEAKSA-N
Canonical SMILES: COc1ccc(cc1)C=Nc2ccc3c(c2)nc(C)n3(C)
Standard InChI: InChI=1S/C17H17N3O/c1-12-19-16-10-14(6-9-17(16)20(12)2)18-11-13-4-7-15(21-3)8-5-13/h4-11H,1-3H3/b18-11-
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc3[nH]cnc3c2

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.

Cn1c(C)nc2cc(ccc12)N=Cc1ccc(O)cc1#153545

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 39.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.988; 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 · 1937160