Molecule card · MolClass #18167

2066383

2066383: 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: 18167
InChIKey: CMGDXCYXXKGCGM-VMPITWQZSA-N
Canonical SMILES: CC(C(=O)O)N2C(=O)C(=Cc1ccco1)SC2=S
Standard InChI: InChI=1S/C11H9NO4S2/c1-6(10(14)15)12-9(13)8(18-11(12)17)5-7-3-2-4-16-7/h2-6H,1H3,(H,14,15)/b8-5+
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=Cc2occc2

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.

1947784#15591
OC(=O)CCCN1C(=S)SC(=Cc2occc2)C1=O#151017
OC(=O)CN1C(=S)SC(=Cc2oc(I)cc2)C1=O#152493
OC(=O)CN1C(=S)SC(=Cc2oc(Br)cc2)C1=O#152546

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.103; 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 · 2066383