Molecule card · MolClass #12700

1194238

1194238: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12700
InChIKey: LIRJKOSHTDJEPJ-UHFFFAOYSA-N
Canonical SMILES: CCN3C(=O)c2cccc1c(ccc3(c12))NS(=O)(=O)c4ccccc4
Standard InChI: InChI=1S/C19H16N2O3S/c1-2-21-17-12-11-16(14-9-6-10-15(18(14)17)19(21)22)20-25(23,24)13-7-4-3-5-8-13/h3-12,20H,2H2,1H3
Stored Murcko scaffold: [N]1[CH]c2cccc3c(ccc1c23)NSc4ccccc4

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.

1915188#12688
1453125#12711

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.495; 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.

Xenopus Actin Polymerization
Dataset #12 · 1194238