Molecule card · MolClass #17057
1555617
1555617: 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
- 17057
- InChIKey
- UPMRWVBGFOAYOH-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn2c(CNC(=O)c1ccc(cc1)OC)nnc2SC
- Standard InChI
- InChI=1S/C16H22N4O2S/c1-4-5-10-20-14(18-19-16(20)23-3)11-17-15(21)12-6-8-13(22-2)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,17,21)
- Stored Murcko scaffold
- n1nc([nH]c1)CN[CH]c2ccccc2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.233
- 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 · 1555617