Molecule card · MolClass #24538

4850-0235

4850-0235: 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: 4850-0235Compound aggregation · compound_name
MolClass ID: 24538
InChIKey: SCKOWDRIXYLESA-UHFFFAOYSA-N
Canonical SMILES: CCCSc1nc(c2COC(C)(C)Cc2(c1(C#N)))N3CCOCC3
Standard InChI: InChI=1S/C18H25N3O2S/c1-4-9-24-17-14(11-19)13-10-18(2,3)23-12-15(13)16(20-17)21-5-7-22-8-6-21/h4-10,12H2,1-3H3
Stored Murcko scaffold: n1ccc2c(c1N3CCOCC3)COCC2

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.

1420023#15839
49648310#31168

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.128; 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 · 4850-0235