Molecule card · MolClass #16440
1986560
1986560: 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
- 16440
- InChIKey
- YEBVGDMPUBTTSZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc4nnc(N3C(=O)c1ccccc1C3(O)(c2ccc(cc2)Cl))s4
- Standard InChI
- InChI=1S/C18H14ClN3O2S/c1-2-15-20-21-17(25-15)22-16(23)13-5-3-4-6-14(13)18(22,24)11-7-9-12(19)10-8-11/h3-10,24H,2H2,1H3
- Stored Murcko scaffold
- n1nc(sc1)N2[CH]c3ccccc3C2c4ccccc4
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.
- 24794889#32784
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.842 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.261
- 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 · 1986560