Molecule card · MolClass #12447
1912693
1912693: 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
- 12447
- InChIKey
- PTWUKNVXXAKRAZ-CPNJWEJPSA-N
- Canonical SMILES
- CCN(CC)c1ccc(cc1)C=NNC(=O)c2ccccc2(O)
- Standard InChI
- InChI=1S/C18H21N3O2/c1-3-21(4-2)15-11-9-14(10-12-15)13-19-20-18(23)16-7-5-6-8-17(16)22/h5-13,22H,3-4H2,1-2H3,(H,20,23)/b19-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.425
- 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 · 1912693