Molecule card · MolClass #17069
3120241
3120241: 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
- 17069
- InChIKey
- MPPHFDOJUAKVKQ-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)c1ccc2c(c1)sc3nc(cn23)c4ccccc4
- Standard InChI
- InChI=1S/C18H15N3OS/c1-2-19-17(22)13-8-9-15-16(10-13)23-18-20-14(11-21(15)18)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,22)
- Stored Murcko scaffold
- n1c(cn2c1sc3ccccc32)-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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.096
- 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 · 3120241