Molecule card · MolClass #15764
1908136
1908136: 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
- 15764
- InChIKey
- PFHTZKMKDNHSOG-UHFFFAOYSA-N
- Canonical SMILES
- CNC(NNC(=O)C2CCCN(Cc1ccc(cc1Cl)Cl)C2(=O))=S
- Standard InChI
- InChI=1S/C15H14Cl2N4O2S/c1-18-15(24)20-19-13(22)11-3-2-6-21(14(11)23)8-9-4-5-10(16)7-12(9)17/h2-7H,8H2,1H3,(H,19,22)(H2,18,20,24)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C=CC=C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.164
- 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 · 1908136