Molecule card · MolClass #18498
1972808
1972808: 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
- 18498
- InChIKey
- PPJFCOARLKUXHF-UHFFFAOYSA-N
- Canonical SMILES
- O=C5C(=Cc2cn(Cc1ccc(cc1Cl)Cl)c3ccccc23)Sc6nc4ccccc4n56
- Standard InChI
- InChI=1S/C25H15Cl2N3OS/c26-17-10-9-15(19(27)12-17)13-29-14-16(18-5-1-3-7-21(18)29)11-23-24(31)30-22-8-4-2-6-20(22)28-25(30)32-23/h1-12,14H,13H2
- Stored Murcko scaffold
- n1c2ccccc2n3[CH]C(Sc13)=Cc4cn(c5ccccc45)Cc6ccccc6
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.263
- 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 · 1972808