Molecule card · MolClass #12902
1563075
1563075: 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
- 12902
- InChIKey
- TYGYPMLJUCPRRL-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCC4=C1C(Nc3ccc2ccccc2c34)C5CCCNC5
- Standard InChI
- InChI=1S/C22H18N2O/c25-19-9-3-8-17-20-16-7-2-1-5-14(16)10-11-18(20)24-22(21(17)19)15-6-4-12-23-13-15/h1-2,4-7,10-13,22,24H,3,8-9H2
- Stored Murcko scaffold
- n1cccc(c1)C2Nc3ccc4ccccc4c3C5=C2[CH]CCC5
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.
- 1224847#12907
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.591
- 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 · 1563075