Molecule card · MolClass #16347

2067683

2067683: 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: 16347
InChIKey: JRQLVDBSXLYEDF-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)n2nnnc2SCC(=O)c3c(C)cc(C)cc3(C)
Standard InChI: InChI=1S/C20H22N4O2S/c1-5-26-17-8-6-16(7-9-17)24-20(21-22-23-24)27-12-18(25)19-14(3)10-13(2)11-15(19)4/h6-11H,5,12H2,1-4H3
Stored Murcko scaffold: n1nc(SC[CH]c2ccccc2)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.

JFD 01898#80484
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CSc1nnnn1c1ccccc1#152754
Cc1ccc(cc1)n1nnnc1SCC(=O)c1ccc(O)cc1#152862
COC(=O)c1ccc(cc1)n1nnnc1SCC(=O)c1ccc(O)c(O)c1#152922
NC(=O)c1ccc(cc1)n1nnnc1SCC(=O)c1ccc(O)c(O)c1#152930
Oc1ccc(cc1O)C(=O)CSc1nnnn1c1ccc(F)cc1#152972

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.899; 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 · 2067683