Molecule card · MolClass #16161

2069020

2069020: 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: 16161
InChIKey: SSKFKPDWOYUVAW-MHWRWJLKSA-N
Canonical SMILES: CCOc1cc(ccc1(O))C=C3C(=O)NC(=Nc2ccccc2(F))S3
Standard InChI: InChI=1S/C18H15FN2O3S/c1-2-24-15-9-11(7-8-14(15)22)10-16-17(23)21-18(25-16)20-13-6-4-3-5-12(13)19/h3-10,22H,2H2,1H3,(H,20,21,23)/b16-10+
Stored Murcko scaffold: N(c1ccccc1)=C2SC([CH]N2)=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.

1971446#16311
1975679#18355

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.077; 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 · 2069020