Molecule card · MolClass #17764

1609524

1609524: 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: 17764
InChIKey: VATAUTYTFDGCBA-UHFFFAOYSA-N
Canonical SMILES: Cc2nnc(Nc1ccc(cc1)OCC(N)=O)c3ccccc23
Standard InChI: InChI=1S/C17H16N4O2/c1-11-14-4-2-3-5-15(14)17(21-20-11)19-12-6-8-13(9-7-12)23-10-16(18)22/h2-9H,10H2,1H3,(H2,18,22)(H,19,21)
Stored Murcko scaffold: n1nc(Nc2ccccc2)c3ccccc3c1

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.

1262359#15780
1672206#16127
14729578#47267

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.763; 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 · 1609524