Molecule card · MolClass #17860
2063795
2063795: 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
- 17860
- InChIKey
- RFQDDKNVQONAHK-UHFFFAOYSA-N
- Canonical SMILES
- C[N+]1(C)(CC(=O)OC(CO)C1)
- Standard InChI
- InChI=1S/C7H14NO3/c1-8(2)3-6(5-9)11-7(10)4-8/h6,9H,3-5H2,1-2H3/q+1
- Stored Murcko scaffold
- O1[CH]C[NH2+]CC1
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.
No other molecules currently have this stored scaffold.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 160.191 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.307
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2063795