Molecule card · MolClass #32732
49646777
49646777: 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
- 49646777Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32732
- InChIKey
- SVCWLYSJJHTXOF-HNNXBMFYSA-N
- Canonical SMILES
- CC2=C(C)c3c(cc1OC(C)(C)CCc1c3(OC2(=O)))OCC(=O)NC(CCSC)C(=O)O
- Standard InChI
- InChI=1S/C23H29NO7S/c1-12-13(2)22(28)30-20-14-6-8-23(3,4)31-16(14)10-17(19(12)20)29-11-18(25)24-15(21(26)27)7-9-32-5/h10,15H,6-9,11H2,1-5H3,(H,24,25)(H,26,27)/t15-/m0/s1
- Stored Murcko scaffold
- O1[CH]C=Cc2ccc3OCCCc3c12
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.
- ZINC05384164#23601
- 85149146#32294
- 85201710#33945
- 22405478#39139
- 22401400#40265
- CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O#155970
- CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O#155971
- CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C#155972
- CC=C(C)C(=O)OC1Cc2c(OC1(C)C)ccc1C=CC(=O)Oc21#156447
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.546 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.143
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 49646777