Molecule card · MolClass #17648

1974682

1974682: 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: 17648
InChIKey: CXMHFVXIIMOPJY-UYRXBGFRSA-N
Canonical SMILES: COc1ccc(cc1)c3c(ccc2OC(=O)Sc23)OC(=O)CCN5C(=O)C(=Cc4cccs4)SC5=S
Standard InChI: InChI=1S/C25H17NO6S4/c1-30-15-6-4-14(5-7-15)21-17(8-9-18-22(21)36-25(29)32-18)31-20(27)10-11-26-23(28)19(35-24(26)33)13-16-3-2-12-34-16/h2-9,12-13H,10-11H2,1H3/b19-13-
Stored Murcko scaffold: O1[CH]Sc2c1ccc(O[CH]CCN3[CH]SC(=Cc4sccc4)[CH]3)c2-c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.168; 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 · 1974682