Molecule card · MolClass #17396

1930245

1930245: 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: 17396
InChIKey: ZQAJPEVUMSDIGU-KTKRTIGZSA-N
Canonical SMILES: CCc4nnc(NS(=O)(=O)c1ccc(cc1)NC=CC(=O)c2ccc3OCOc3(c2))s4
Standard InChI: InChI=1S/C20H18N4O5S2/c1-2-19-22-23-20(30-19)24-31(26,27)15-6-4-14(5-7-15)21-10-9-16(25)13-3-8-17-18(11-13)29-12-28-17/h3-11,21H,2,12H2,1H3,(H,23,24)/b10-9-
Stored Murcko scaffold: n1nc(sc1)NSc2ccc(cc2)NC=C[CH]c3ccc4OCOc4c3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.033; 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 · 1930245