Molecule card · MolClass #13071

1917754

1917754: 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: 13071
InChIKey: PEQYZILRIJSUBO-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c1ccc(cc1)N2CCC(=N2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C16H15ClN2O2S/c1-22(20,21)15-8-6-14(7-9-15)19-11-10-16(18-19)12-2-4-13(17)5-3-12/h2-9H,10-11H2,1H3
Stored Murcko scaffold: N1=C(c2ccccc2)CCN1c3ccccc3

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.

1912899#12429
1912775#12493
1917520#13020
1917614#13038
1917721#13068
1917853#13084
1917927#13094
22410167#49976

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.822 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.882; 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 · 1917754