Molecule card · MolClass #18440

1930709

1930709: 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: 18440
InChIKey: YZLXUOXLNOYEKN-RIYZIHGNSA-N
Canonical SMILES: CC(C)(C)c1cc(C=NO)c(C(C)(C)C)s1
Standard InChI: InChI=1S/C13H21NOS/c1-12(2,3)10-7-9(8-14-15)11(16-10)13(4,5)6/h7-8,15H,1-6H3/b14-8+
Stored Murcko scaffold: s1cccc1

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.

Articaine hydrochloride#1316
616-44-4#3461
110-02-1#3669
554-14-3#7374
36050-09-6#7818
3311-98-6#9006
1952200#11512
3214992#11768
3214952#12388
3214380#12389
3214990#12390
3214612#12392
3214492#12393
1918388#13151
1918550#13191
1919852#15459
1983530#15770
3020563#15939
1947532#17075
1941396#17434

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.746; 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 · 1930709