Molecule card · MolClass #17566

1363943

1363943: 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: 17566
InChIKey: QZBMZGPMEUEDQA-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C(=O)CSC2Nc3ccsc3(C(=O)N2(Cc1ccc(F)cc1))
Standard InChI: InChI=1S/C19H19FN2O2S2/c1-19(2,3)15(23)11-26-18-21-14-8-9-25-16(14)17(24)22(18)10-12-4-6-13(20)7-5-12/h4-9H,10-11H2,1-3H3
Stored Murcko scaffold: N1=CN([CH]c2sccc12)Cc3ccccc3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.429; 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 · 1363943