Molecule card · MolClass #24577
C321-0521
C321-0521: 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
- C321-0521Compound aggregation · compound_name
- MolClass ID
- 24577
- InChIKey
- HAWDKBKSRRZIOI-ZZEZOPTASA-N
- Canonical SMILES
- C=CCN3c1ccccc1SC3(=NC(=O)CSCC(=O)Nc2cc(C)on2)
- Standard InChI
- InChI=1S/C18H18N4O3S2/c1-3-8-22-13-6-4-5-7-14(13)27-18(22)20-17(24)11-26-10-16(23)19-15-9-12(2)25-21-15/h3-7,9H,1,8,10-11H2,2H3,(H,19,21,23)/b20-18-
- Stored Murcko scaffold
- n1occc1N[CH]CSC[CH]N=C2Sc3ccccc3N2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.365
- 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 · C321-0521