Molecule card · MolClass #13201
1252291
1252291: 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
- 13201
- InChIKey
- KBCAEIWOKJXGJP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2ncc(c1ccccc1)s2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H11ClN2OS/c17-13-8-6-12(7-9-13)15(20)19-16-18-10-14(21-16)11-4-2-1-3-5-11/h1-10H,(H,18,19,20)
- Stored Murcko scaffold
- n1cc(sc1N[CH]c2ccccc2)-c3ccccc3
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.
- SEW 02827#81328
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.791 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.015
- 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 · 1252291