Molecule card · MolClass #12665
1914992
1914992: 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
- 12665
- InChIKey
- FSACAIPYCHIDCK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(C(=O)O)N(Cc1ccccc1)Cc2ccccc2
- Standard InChI
- InChI=1S/C20H25NO2/c1-16(2)13-19(20(22)23)21(14-17-9-5-3-6-10-17)15-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)CNCc2ccccc2
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.
- 5802-60-8#4797
- 5336-53-8#6756
- 1952110#11458
- 1914230#12567
- ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl#154404
- Clc1ccc(cc1Cl)C(NCc1ccccc1)C#N#154469
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.636
- 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 · 1914992