Molecule card · MolClass #12418
1106512
1106512: 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
- 12418
- InChIKey
- FBXQBNOGCILJCD-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(nc3c1c2CCCCc2s3)c4ccccc4
- Standard InChI
- InChI=1S/C16H15N3S/c17-14-13-11-8-4-5-9-12(11)20-16(13)19-15(18-14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H2,17,18,19)
- Stored Murcko scaffold
- n1cc2c(nc1-c3ccccc3)sc4c2CCCC4
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.
- 1951692#16599
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.113
- 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 · 1106512