Molecule card · MolClass #12593

1736700

1736700: 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: 12593
InChIKey: MJAHSTXRORPHPU-UHFFFAOYSA-N
Canonical SMILES: CC2CCC(CCS(=O)(=O)c1ccc(cc1)C(C)(C)C)CN2
Standard InChI: InChI=1S/C18H23NO2S/c1-14-5-6-15(13-19-14)11-12-22(20,21)17-9-7-16(8-10-17)18(2,3)4/h5-10,13H,11-12H2,1-4H3
Stored Murcko scaffold: n1cccc(c1)CCSc2ccccc2

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.

1301683#11330
1214810#12779
1540532#13417
1206220#13552

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.035; 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.

Xenopus Actin Polymerization
Dataset #12 · 1736700