Molecule card · MolClass #13325
1723898
1723898: 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
- 13325
- InChIKey
- MKOIGXNFXWPEKR-UHFFFAOYSA-N
- Canonical SMILES
- C1CCc3c(C1)c2c(ncnc2s3)NC4CCNCC4
- Standard InChI
- InChI=1S/C15H14N4S/c1-2-4-12-11(3-1)13-14(17-9-18-15(13)20-12)19-10-5-7-16-8-6-10/h5-9H,1-4H2,(H,16,17,18,19)
- Stored Murcko scaffold
- n1ccc(cc1)Nc2ncnc3sc4c(c32)CCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.532
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1723898