Molecule card · MolClass #14657
1394480
1394480: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 14657
- InChIKey
- ZLEMXCYVYZXCGX-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCc2c(C1)sc3nc(n4nnnc4(c23))SC
- Standard InChI
- InChI=1S/C11H12N6S2/c1-16-4-3-6-7(5-16)19-10-8(6)9-13-14-15-17(9)11(12-10)18-2/h3-5H2,1-2H3
- Stored Murcko scaffold
- n1nc2c3c(ncn2n1)sc4c3CCNC4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.831
- 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 · 1394480