Molecule card · MolClass #17023
1558123
1558123: 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
- 17023
- InChIKey
- HITDFGXWQILASY-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c4ccccc4(NC3NCC(CSc1ccc(cc1Cl)Cl)N23)
- Standard InChI
- InChI=1S/C17H13Cl2N3OS/c18-10-5-6-15(13(19)7-10)24-9-11-8-20-17-21-14-4-2-1-3-12(14)16(23)22(11)17/h1-7,11H,8-9H2,(H,20,21)
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N3C1NCC3CSc4ccccc4
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
- 4
- 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
- 54.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.682
- 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 · 1558123