Molecule card · MolClass #24704

4207-4386

4207-4386: 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

Imported compound names: 4207-4386Compound aggregation · compound_name
MolClass ID: 24704
InChIKey: DKPWWBFBKKHLMF-UHFFFAOYSA-N
Canonical SMILES: CCC(C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c2ccc(C)cc2
Standard InChI: InChI=1S/C21H28N2O3S/c1-4-18(3)22-21(24)16-23(15-14-19-8-6-5-7-9-19)27(25,26)20-12-10-17(2)11-13-20/h5-13,18H,4,14-16H2,1-3H3,(H,22,24)
Stored Murcko scaffold: S(NCCc1ccccc1)c2ccccc2

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.

LOPAC 01249#1075
439647#9621
3522#21921
3529#21928
4100#22459
24783580#34718
14733532#51651
[O-][N+](=O)c1ccc(CC(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)C(O)=O)cc1#154991

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.828; 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.

Compound aggregation
Dataset #16 · 4207-4386