Molecule card · MolClass #16339

1986417

1986417: 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: 16339
InChIKey: DUMBUACIZMOJCV-UHFFFAOYSA-N
Canonical SMILES: C=CCn1c(nnc1SCc2ccc3nonc3(c2))C4CCCNC4
Standard InChI: InChI=1S/C17H14N6OS/c1-2-8-23-16(13-4-3-7-18-10-13)19-20-17(23)25-11-12-5-6-14-15(9-12)22-24-21-14/h2-7,9-10H,1,8,11H2
Stored Murcko scaffold: n1nc([nH]c1SCc2ccc3nonc3c2)-c4cnccc4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.941; 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 · 1986417