Molecule card · MolClass #13388
1919836
1919836: 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
- 13388
- InChIKey
- SAMLUTNTULIRNA-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(CCC)C(=O)NC2c3ccccc3(NC1C2(CCN1(C)))
- Standard InChI
- InChI=1S/C20H27N3O/c1-4-8-14(9-5-2)20(24)22-18-15-10-6-7-11-17(15)21-19-16(18)12-13-23(19)3/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3,(H,21,22,24)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1NCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.927
- 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 · 1919836