Molecule card · MolClass #17940

3117603

3117603: 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: 17940
InChIKey: LNCDKEZJPRYBKD-RQZCQDPDSA-N
Canonical SMILES: CCOC(=O)c2c(C)c(C)sc2(N=Cc1ccccc1(O))
Standard InChI: InChI=1S/C16H17NO3S/c1-4-20-16(19)14-10(2)11(3)21-15(14)17-9-12-7-5-6-8-13(12)18/h5-9,18H,4H2,1-3H3/b17-9+
Stored Murcko scaffold: N(=Cc1ccccc1)c2sccc2

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.

22409893#30646
24829388#31350
14735141#31407

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.197; 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 · 3117603