Molecule card · MolClass #17853

2068724

2068724: 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: 17853
InChIKey: LGFRTQWOTFTCNY-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CSc2nc(nc1CCCCc12)c3ccccc3
Standard InChI: InChI=1S/C17H18N2O2S/c1-21-15(20)11-22-17-13-9-5-6-10-14(13)18-16(19-17)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
Stored Murcko scaffold: n1cc2c(nc1-c3ccccc3)CCCC2

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: 2; 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: 77.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.591; 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 · 2068724