Molecule card · MolClass #17537

1282903

1282903: 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: 17537
InChIKey: WNEYEWWKSPGHCF-UHFFFAOYSA-N
Canonical SMILES: CCn3nnnc3(c1ccc(OC)c(c1)S(=O)(=O)NCCc2ccccc2)
Standard InChI: InChI=1S/C18H21N5O3S/c1-3-23-18(20-21-22-23)15-9-10-16(26-2)17(13-15)27(24,25)19-12-11-14-7-5-4-6-8-14/h4-10,13,19H,3,11-12H2,1-2H3
Stored Murcko scaffold: n1n[nH]c(n1)-c2cccc(SNCCc3ccccc3)c2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.824; 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 · 1282903