Molecule card · MolClass #16497

3119167

3119167: 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: 16497
InChIKey: WVGUUTOVXGPTTI-UHFFFAOYSA-N
Canonical SMILES: Cc1nc(nc2ccccc12)NC3=NCN(CN3)Cc4ccccc4
Standard InChI: InChI=1S/C19H20N6/c1-14-16-9-5-6-10-17(16)23-19(22-14)24-18-20-12-25(13-21-18)11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H2,20,21,22,23,24)
Stored Murcko scaffold: n1cc2ccccc2nc1NC3=NCN(CN3)Cc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.601; 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 · 3119167