Molecule card · MolClass #17639

1358849

1358849: 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: 17639
InChIKey: ANOJDJNLPCXSJM-UHFFFAOYSA-N
Canonical SMILES: CCOc2ccc3nc(SCC(=O)NC(C)c1ccccc1)sc3(c2)
Standard InChI: InChI=1S/C19H20N2O2S2/c1-3-23-15-9-10-16-17(11-15)25-19(21-16)24-12-18(22)20-13(2)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,20,22)
Stored Murcko scaffold: n1c(sc2ccccc12)SC[CH]NCc3ccccc3

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: 2; 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: 104.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.581; 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 · 1358849