Molecule card · MolClass #30893
85302085
85302085: 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
- 85302085Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30893
- InChIKey
- VZOTYNLUINCWNL-OEHPICQSSA-N
- Canonical SMILES
- CC3(O)(CCC2C4CCC1CC(CCC1(C)C4(CCC23(C)))OC(=O)CNC(=O)CN)
- Standard InChI
- InChI=1S/C24H40N2O4/c1-22-9-6-16(30-21(28)14-26-20(27)13-25)12-15(22)4-5-17-18(22)7-10-23(2)19(17)8-11-24(23,3)29/h15-19,29H,4-14,25H2,1-3H3,(H,26,27)/t15-,16-,17?,18?,19?,22-,23-,24-/m0/s1
- Stored Murcko scaffold
- C1CCC2C(C1)CCC3C4CCCC4CCC23
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.
- LOPAC 00673#7
- LOPAC 00683#94
- LOPAC 01126#824
- LOPAC 01166#929
- Lithocholic acid#1353
- Urosiol#1445
- Chenodiol#1566
- Glycocholic acid#1675
- 83-44-3#3191
- 1253-84-5#4727
- 434-13-9#4992
- 81-25-4#5088
- 83-44-3#8243
- 81-25-4#8961
- 24867469#9379
- 11957655#9437
- 11957443#9495
- 9883500#9523
- 3053987#11924
- 1940135#15484
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.586 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.132
- 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 · 85302085