Molecule card · MolClass #16909

1704494

1704494: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16909
InChIKey: WAFXLYHANFTYAQ-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(Cc4c(C#N)c(NC(=O)C1(CCCC1)c2ccccc2)sc4(CO3))
Standard InChI: InChI=1S/C22H24N2O2S/c1-21(2)12-16-17(13-23)19(27-18(16)14-26-21)24-20(25)22(10-6-7-11-22)15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-12,14H2,1-2H3,(H,24,25)
Stored Murcko scaffold: O1Cc2sc(cc2CC1)N[CH]C3(c4ccccc4)CCCC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.118; 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 · 1704494