Molecule card · MolClass #18341

3117882

3117882: 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: 18341
InChIKey: JRGVJXGEFSAEFV-GXDHUFHOSA-N
Canonical SMILES: CCOC(=O)c3c(C)c(C)sc3(NC=C1C(=O)N(C)c2ccccc12)
Standard InChI: InChI=1S/C19H20N2O3S/c1-5-24-19(23)16-11(2)12(3)25-17(16)20-10-14-13-8-6-7-9-15(13)21(4)18(14)22/h6-10,20H,5H2,1-4H3/b14-10+
Stored Murcko scaffold: [N]1[CH]C(=CNc2sccc2)c3ccccc13

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.

CCOC(=O)c1c(C)c(C)sc1NC=c1c(=O)n(C)c2ccccc21#151149

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.426; 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 · 3117882