Molecule card · MolClass #12671
1915102
1915102: 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
- 12671
- InChIKey
- GGGQAAIOJWUELQ-JAIQZWGSSA-N
- Canonical SMILES
- Oc3ccc1ccccc1c3(C=NNC(=O)c2cccc(c2)Br)
- Standard InChI
- InChI=1S/C18H13BrN2O2/c19-14-6-3-5-13(10-14)18(23)21-20-11-16-15-7-2-1-4-12(15)8-9-17(16)22/h1-11,22H,(H,21,23)/b20-11-
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)N[CH]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.
- 3552205#12068
- 3552209#12069
- Nc1ccccc1C(=O)NN=Cc1cccc2ccccc21#154450
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.595
- 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 · 1915102