Molecule card · MolClass #18223
1974456
1974456: 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
- 18223
- InChIKey
- MXMQFCBZNRRCCQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1Cl)NC(=O)CSC=2NC(=O)CC(C=2(C#N))c3cccs3
- Standard InChI
- InChI=1S/C19H16ClN3O2S2/c1-11-4-5-12(7-15(11)20)22-18(25)10-27-19-14(9-21)13(8-17(24)23-19)16-3-2-6-26-16/h2-7,13H,8,10H2,1H3,(H,22,25)(H,23,24)
- Stored Murcko scaffold
- s1cccc1C2C=C(SC[CH]Nc3ccccc3)N[CH]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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.935 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.03
- 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 · 1974456