Molecule card · MolClass #15385

1911093

1911093: 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: 15385
InChIKey: AYULTHADSBBCGS-FOKLQQMPSA-N
Canonical SMILES: Cc1ccc(cc1)c4nc2n(ccs2)c4(C=NOCc3c(F)cccc3Cl)
Standard InChI: InChI=1S/C20H15ClFN3OS/c1-13-5-7-14(8-6-13)19-18(25-9-10-27-20(25)24-19)11-23-26-12-15-16(21)3-2-4-17(15)22/h2-11H,12H2,1H3/b23-11+
Stored Murcko scaffold: N(OCc1ccccc1)=Cc2c(nc3sccn32)-c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.871 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.272; 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 · 1911093