Molecule card · MolClass #17038

1123814

1123814: 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: 17038
InChIKey: RFLWGSKFCPCEHC-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc(cc1)c2cn3cc(ccc3(n2))Cl
Standard InChI: InChI=1S/C17H18ClN3O2S/c1-3-21(4-2)24(22,23)15-8-5-13(6-9-15)16-12-20-11-14(18)7-10-17(20)19-16/h5-12H,3-4H2,1-2H3
Stored Murcko scaffold: n1c(cn2ccccc12)-c3ccccc3

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 00788#217
131862-21-0#5120
1389989#17274
1415204#17357
1156911#17372
3041005#18030
103238173#25357
26730085#30003
17410542#30137
853324#31960
24817502#32292
74373466#33221
22413430#34841
17411407#45616
17402594#47907
24824364#49127
17506059#50644
HTS 07278#80472
HTS 07280#80473
HTS 05396#80996

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.863 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.894; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1123814