Molecule card · MolClass #24937

6049-2020

6049-2020: 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: 6049-2020Compound aggregation · compound_name
MolClass ID: 24937
InChIKey: YDIZSZZAHXRLQM-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)c1c(csc1(NC(=O)CCC(=O)O))c2ccccc2
Standard InChI: InChI=1S/C18H19NO5S/c1-11(2)24-18(23)16-13(12-6-4-3-5-7-12)10-25-17(16)19-14(20)8-9-15(21)22/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)(H,21,22)
Stored Murcko scaffold: s1ccc(c1)-c2ccccc2

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.

1950109#16315
1249448#18089
17402993#33636
14729462#33848
14729965#39814
17402378#47857
14744335#51412
14744766#51413
COC(=O)c1c(N)scc1c1ccc(Br)cc1#152424
CCOC(=O)c1c(N)scc1c1ccc(F)cc1#154132
CCSc1sc(C(=O)OC)c(c2ccc(Cl)cc2)c1C#N#154581
COc1ccc(cc1)c1c(sc(SC)c1C#N)C(O)=O#154583

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.099; 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 · 6049-2020