Molecule card · MolClass #15839

1420023

1420023: 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: 15839
InChIKey: NGJKOTBRNJWSRV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CSC1NC(C2COC(C)(C)CC2(C1(C#N)))N3CCOCC3
Standard InChI: InChI=1S/C19H25N3O4S/c1-4-25-16(23)12-27-18-14(10-20)13-9-19(2,3)26-11-15(13)17(21-18)22-5-7-24-8-6-22/h4-9,11-12H2,1-3H3
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.

4850-0235#24538
49648310#31168

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.584; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1420023