Molecule card · MolClass #17790

3021481

3021481: 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: 17790
InChIKey: LTFRCNKTKXAFSW-OCEACIFDSA-N
Canonical SMILES: CCOc1ccc5c(c1)SC(=NC(=O)c2ccc(cc2)S(=O)(=O)N4CCc3ccccc34)N5(C)
Standard InChI: InChI=1S/C25H23N3O4S2/c1-3-32-19-10-13-22-23(16-19)33-25(27(22)2)26-24(29)18-8-11-20(12-9-18)34(30,31)28-15-14-17-6-4-5-7-21(17)28/h4-13,16H,3,14-15H2,1-2H3/b26-25+
Stored Murcko scaffold: N([CH]c1ccc(SN2c3ccccc3CC2)cc1)=C4Sc5ccccc5N4

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: 6; 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: 84.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.586; 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 · 3021481