Molecule card · MolClass #15109
1487224
1487224: 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
- 15109
- InChIKey
- WIJJXJZDQZMADX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc1CCCCCn12)Nc3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C15H16Cl2N4OS/c16-10-5-4-6-11(17)14(10)18-13(22)9-23-15-20-19-12-7-2-1-3-8-21(12)15/h4-6H,1-3,7-9H2,(H,18,22)
- Stored Murcko scaffold
- n1nc2n(c1SC[CH]Nc3ccccc3)CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.424
- 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 · 1487224