Molecule card · MolClass #16991

1951731

1951731: 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: 16991
InChIKey: YTSXWQXLFXRRRP-UHFFFAOYSA-N
Canonical SMILES: C=CCN1C(=O)c3c(C)c(C)sc3(NC1SCC(=O)N2CCOCC2)
Standard InChI: InChI=1S/C17H21N3O3S2/c1-4-5-20-16(22)14-11(2)12(3)25-15(14)18-17(20)24-10-13(21)19-6-8-23-9-7-19/h4H,1,5-10H2,2-3H3
Stored Murcko scaffold: N1=C(SC[CH]N2CCOCC2)N[CH]c3ccsc13

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.269; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1951731