Molecule card · MolClass #24737

5408-1336

5408-1336: 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: 5408-1336Compound aggregation · compound_name
MolClass ID: 24737
InChIKey: XCBONKHCCRJMNW-PPJWLVRDSA-N
Canonical SMILES: Cc1ccc(cc1(C))NS(=O)(=O)c3ccc4NC(c2ccc(cc2)C(=O)O)C5CC=CC5(c4(c3))
Standard InChI: InChI=1S/C27H26N2O4S/c1-16-6-11-20(14-17(16)2)29-34(32,33)21-12-13-25-24(15-21)22-4-3-5-23(22)26(28-25)18-7-9-19(10-8-18)27(30)31/h3-4,6-15,22-23,26,28-29H,5H2,1-2H3,(H,30,31)/t22-,23+,26+/m0/s1
Stored Murcko scaffold: S(Nc1ccccc1)c2ccc3NC(c4ccccc4)C5CC=CC5c3c2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.491; 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 · 5408-1336