Molecule card · MolClass #13251
1918793
1918793: 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
- 13251
- InChIKey
- TTXGPSPBMYFCLP-UHFFFAOYSA-N
- Canonical SMILES
- CCCN1C(=N)C(CC)(CC)C(=O)N(C)C1(=O)
- Standard InChI
- InChI=1S/C12H21N3O2/c1-5-8-15-9(13)12(6-2,7-3)10(16)14(4)11(15)17/h13H,5-8H2,1-4H3
- Stored Murcko scaffold
- [N]1[CH][N][CH]C[CH]1
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.
- 1919996#13430
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 64.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.904
- 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 · 1918793