Molecule card · MolClass #16885

1914302

1914302: 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: 16885
InChIKey: JMYQAGQPORLAFO-VMPITWQZSA-N
Canonical SMILES: O=C(C=Cc1ccco1)NC(Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)=S
Standard InChI: InChI=1S/C17H14N4O4S3/c22-15(8-5-13-2-1-10-25-13)20-16(26)19-12-3-6-14(7-4-12)28(23,24)21-17-18-9-11-27-17/h1-11H,(H,18,21)(H2,19,20,22,26)/b8-5+
Stored Murcko scaffold: n1ccsc1NSc2ccc(cc2)N[CH]N[CH]C=Cc3occc3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.243; 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 · 1914302