Molecule card · MolClass #24515
3254-2524
3254-2524: 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
- Imported compound names
- 3254-2524Compound aggregation · compound_name
- MolClass ID
- 24515
- InChIKey
- ZFGRDCJWKYHPFY-HYARGMPZSA-N
- Canonical SMILES
- Cc3ccc(CN1CCN(CC1)N=Cc2ccc(cc2)C(=O)O)c(C)c3
- Standard InChI
- InChI=1S/C21H25N3O2/c1-16-3-6-20(17(2)13-16)15-23-9-11-24(12-10-23)22-14-18-4-7-19(8-5-18)21(25)26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,26)/b22-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2CCN(Cc3ccccc3)CC2
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.
- 24780578#49815
- 17513360#50462
- Clc1cccc(C=NN2CCN(CC2)Cc2ccccc2)c1Cl#153534
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.251
- 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.
Compound aggregation
Dataset #16 · 3254-2524