Molecule card · MolClass #13068

1917721

1917721: 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: 13068
InChIKey: FXYFDLSNCLJHMY-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCCNS(=O)(=O)c1ccc(cc1)N2CCC(=N2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C20H25ClN4O2S/c1-24(2)14-3-13-22-28(26,27)19-10-8-18(9-11-19)25-15-12-20(23-25)16-4-6-17(21)7-5-16/h4-11,22H,3,12-15H2,1-2H3
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
1917754#13071
1917853#13084
1917927#13094
22410167#49976

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.958 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.421; 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 · 1917721