Molecule card · MolClass #24604
1000-0128
1000-0128: 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
- Imported compound names
- 1000-0128Compound aggregation · compound_name
- MolClass ID
- 24604
- InChIKey
- ZSOPSVVEKQFKQA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(Nc1ccc(cc1)N2CCOCC2)=S)c3ccccc3
- Standard InChI
- InChI=1S/C18H19N3O2S/c22-17(14-4-2-1-3-5-14)20-18(24)19-15-6-8-16(9-7-15)21-10-12-23-13-11-21/h1-9H,10-13H2,(H2,19,20,22,24)
- Stored Murcko scaffold
- O1CCN(c2ccc(cc2)N[CH]N[CH]c3ccccc3)CC1
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
- 85.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.374
- 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.
Compound aggregation
Dataset #16 · 1000-0128