Molecule card · MolClass #15634
1448501
1448501: 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
- 15634
- InChIKey
- UKAADJBESZGXTH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2nnc(o2)SCc4nc(N)nc(Nc3ccccc3)n4
- Standard InChI
- InChI=1S/C19H17N7O2S/c1-27-14-9-7-12(8-10-14)16-25-26-19(28-16)29-11-15-22-17(20)24-18(23-15)21-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,20,21,22,23,24)
- Stored Murcko scaffold
- n1nc(oc1SCc2ncnc(n2)Nc3ccccc3)-c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.898
- 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 · 1448501