Molecule card · MolClass #23648
ZINC04720860
ZINC04720860: 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
- ZINC04720860Metabolite Likeness · compound_name
- MolClass ID
- 23648
- InChIKey
- YDTPNMVPPPDTNK-KSWAJQKVSA-N
- Canonical SMILES
- C=CCOP(=O)(N1CC1(CC))N2CC2(CC)
- Standard InChI
- InChI=1S/C11H21N2O2P/c1-4-7-15-16(14,12-8-10(12)5-2)13-9-11(13)6-3/h4,10-11H,1,5-9H2,2-3H3/t10-,11+,12?,13?,16?
- Stored Murcko scaffold
- P(N1CC1)N2CC2
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.
- 13687-09-7#4541
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.227
- 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.
Metabolite Likeness
Dataset #15 · ZINC04720860