Molecule card · MolClass #24820
C280-0321
C280-0321: 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
- C280-0321Compound aggregation · compound_name
- MolClass ID
- 24820
- InChIKey
- LOULSIKFKDLMDA-UHFFFAOYSA-N
- Canonical SMILES
- CC3CC=2N=C(N(Cc1ccccc1)C(=O)C=2S3)SCC(=O)Nc4ccccc4
- Standard InChI
- InChI=1S/C22H21N3O2S2/c1-15-12-18-20(29-15)21(27)25(13-16-8-4-2-5-9-16)22(24-18)28-14-19(26)23-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,23,26)
- Stored Murcko scaffold
- N1=C(SC[CH]Nc2ccccc2)N([CH]C=3SCCC13)Cc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.554 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.206
- 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 · C280-0321