Molecule card · MolClass #1571
Retrorsine
Retrorsine: 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
- RetrorsineFlucanozole Synergizer · compound_name
- MolClass ID
- 1571
- InChIKey
- BCJMNZRQJAVDLD-CQRYIUNCSA-N
- Canonical SMILES
- CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1(=O))C23
- Standard InChI
- InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1
- Stored Murcko scaffold
- O1[CH]CCC[CH][CH]OC2CCN3CC=C(C1)C32
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.
- 480-54-6#3683
- 72755-25-0#5919
- 130-01-8#6173
- 130-01-8#8879
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.5
- 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.
Flucanozole Synergizer
Dataset #3 · Retrorsine