Molecule card · MolClass #15786
3034598
3034598: 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
- 15786
- InChIKey
- VSHKJLKLROLDHU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2ccc3nnc(C1CCCCN1)n3(n2))c4ccccc4
- Standard InChI
- InChI=1S/C18H13N5OS/c24-15(13-6-2-1-3-7-13)12-25-17-10-9-16-20-21-18(23(16)22-17)14-8-4-5-11-19-14/h1-11H,12H2
- Stored Murcko scaffold
- n1nc(-c2ncccc2)n3nc(SC[CH]c4ccccc4)ccc13
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.235
- 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 · 3034598