Molecule card · MolClass #14723

1940685

1940685: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 14723
InChIKey: BUXFDJLBFPNYTD-UHFFFAOYSA-N
Canonical SMILES: C=CCSc2nnc1nc(C)cc(C)n12
Standard InChI: InChI=1S/C10H12N4S/c1-4-5-15-10-13-12-9-11-7(2)6-8(3)14(9)10/h4,6H,1,5H2,2-3H3
Stored Murcko scaffold: n1nc2ncccn2c1

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.

863878#26237
14746450#28292
26665801#28669
851268#29444
4257186#36140
849737#36508
7966675#36663
22400490#37681
3714223#39556
14726567#40242
24808044#40602
7967011#41888
4264742#42134
847713#44596

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 220.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.545; 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 · 1940685