Molecule card · MolClass #17106
3040318
3040318: 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
- 17106
- InChIKey
- IUMMXONQZFGVRS-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)C1CCN(CC1)c3nc2c(C)cc(C)cc2s3
- Standard InChI
- InChI=1S/C17H23N3OS/c1-4-18-16(21)13-5-7-20(8-6-13)17-19-15-12(3)9-11(2)10-14(15)22-17/h9-10,13H,4-8H2,1-3H3,(H,18,21)
- Stored Murcko scaffold
- n1c2ccccc2sc1N3CCCCC3
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
- 3
- 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
- 73.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.508
- 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 · 3040318