Molecule card · MolClass #24593

0389-1021

0389-1021: 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

Imported compound names: 0389-1021Compound aggregation · compound_name
MolClass ID: 24593
InChIKey: JTSBYZQMGFYJEU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccc3(OC)
Standard InChI: InChI=1S/C18H16N2O3S/c1-22-13-9-7-12(8-10-13)17(21)20-18-19-15(11-24-18)14-5-3-4-6-16(14)23-2/h3-11H,1-2H3,(H,19,20,21)
Stored Murcko scaffold: n1c(scc1-c2ccccc2)N[CH]c3ccccc3

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.

1488-0481#24354
1000-0257#24413
0831-0436#24601

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.659; 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.

Compound aggregation
Dataset #16 · 0389-1021