Molecule card · MolClass #18321

1915429

1915429: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18321
InChIKey: YFXDGHVHSRHSQL-MDWZMJQESA-N
Canonical SMILES: COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)NC(NC(=O)C=Cc3ccccc3)=S
Standard InChI: InChI=1S/C22H21N5O5S2/c1-31-20-14-18(24-21(26-20)32-2)27-34(29,30)17-11-9-16(10-12-17)23-22(33)25-19(28)13-8-15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,26,27)(H2,23,25,28,33)/b13-8+
Stored Murcko scaffold: n1cnc(cc1)NSc2ccc(cc2)N[CH]N[CH]C=Cc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.566 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.995; 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 · 1915429