Molecule card · MolClass #24902

3003-0752

3003-0752: 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: 3003-0752Compound aggregation · compound_name
MolClass ID: 24902
InChIKey: WEAWSYNYTRKMHP-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3ccccc3
Standard InChI: InChI=1S/C18H22N2O2S/c1-2-16-8-10-18(11-9-16)23(21,22)20-14-12-19(13-15-20)17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3
Stored Murcko scaffold: S(c1ccccc1)N2CCN(c3ccccc3)CC2

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.

2137806#10434
1262216#10533
1202293#10561
2206049#10729
24786638#49740
4255971#52113
AZM975#92954
Brc1ccc(c(Br)c1)S(=O)(=O)N1CCN(CC1)c1ccccc1#153492
[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(OC)cc1#153561
COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F#154907
COc1ccccc1N1CCN(CC1)S(=O)(=O)c1cc(C)c(Cl)cc1C#154911

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.942; 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 · 3003-0752