Molecule card · MolClass #16598

1147636

1147636: 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: 16598
InChIKey: LFEJYSUZYDUGJJ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c(c(C)c1)n2nnnc2SCC(=O)NCCc3ccccc3
Standard InChI: InChI=1S/C20H23N5OS/c1-14-11-15(2)19(16(3)12-14)25-20(22-23-24-25)27-13-18(26)21-10-9-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,26)
Stored Murcko scaffold: n1nc(SC[CH]NCCc2ccccc2)n(n1)-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.

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.678; 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 · 1147636