Molecule card · MolClass #24712
4341-3363
4341-3363: 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
- 4341-3363Compound aggregation · compound_name
- MolClass ID
- 24712
- InChIKey
- LLZQIDQDWOWPLF-LGMDPLHJSA-N
- Canonical SMILES
- CCCOc1ccc(cc1)C=C3C(=O)N2N=C(C(=O)N=C2S3)c4ccccc4
- Standard InChI
- InChI=1S/C21H17N3O3S/c1-2-12-27-16-10-8-14(9-11-16)13-17-20(26)24-21(28-17)22-19(25)18(23-24)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3/b17-13-
- Stored Murcko scaffold
- N=1[CH]C(=NN2[CH]C(SC12)=Cc3ccccc3)c4ccccc4
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.
- 17511369#46342
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.556
- 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 · 4341-3363