Molecule card · MolClass #16234

3011258

3011258: 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: 16234
InChIKey: VEBJZSSPNWRZDG-UHFFFAOYSA-N
Canonical SMILES: CON(C)C(=O)c2nnc3c1ccccc1n(c3(n2))S(=O)(=O)c4ccc(C)cc4
Standard InChI: InChI=1S/C19H17N5O4S/c1-12-8-10-13(11-9-12)29(26,27)24-15-7-5-4-6-14(15)16-18(24)20-17(22-21-16)19(25)23(2)28-3/h4-11H,1-3H3
Stored Murcko scaffold: n1nc2c(nc1)n(Sc3ccccc3)c4ccccc24

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.291; 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 · 3011258