Molecule card · MolClass #13020

1917520

1917520: 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: 13020
InChIKey: XWBCFSPHSFEACS-UHFFFAOYSA-N
Canonical SMILES: OS(=O)(=O)c1ccc(cc1)N2CCC(=N2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C15H13ClN2O3S/c16-12-3-1-11(2-4-12)15-9-10-18(17-15)13-5-7-14(8-6-13)22(19,20)21/h1-8H,9-10H2,(H,19,20,21)
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
1917614#13038
1917721#13068
1917754#13071
1917853#13084
1917927#13094
22410167#49976

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.795 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.955; 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 · 1917520