Molecule card · MolClass #17407

1261469

1261469: 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: 17407
InChIKey: YWRBXXQSCBGSQX-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc3nc1ccccc1c(NCc2ccc(cc2)Cl)n3)NCC4CCCO4
Standard InChI: InChI=1S/C22H23ClN4O2S/c23-16-9-7-15(8-10-16)12-25-21-18-5-1-2-6-19(18)26-22(27-21)30-14-20(28)24-13-17-4-3-11-29-17/h1-2,5-10,17H,3-4,11-14H2,(H,24,28)(H,25,26,27)
Stored Murcko scaffold: n1c(nc(NCc2ccccc2)c3ccccc13)SC[CH]NCC4OCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.963 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.369; 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 · 1261469