Molecule card · MolClass #16946
1344620
1344620: 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
- 16946
- InChIKey
- FPAFCSJYTBJZEP-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)NC(=C(C#N)C12(CCCC1))SCC(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C19H17ClN4OS/c20-13-5-3-12(4-6-13)16(25)11-26-18-15(10-22)19(7-1-2-8-19)14(9-21)17(23)24-18/h3-6,24H,1-2,7-8,11,23H2
- Stored Murcko scaffold
- S(C1=CC2(C=CN1)CCCC2)C[CH]c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.884 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.242
- 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 · 1344620