Molecule card · MolClass #25579
46500366
46500366: 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
- 46500366Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25579
- InChIKey
- YUFCOOWNNHGGOD-UMMCILCDSA-M
- Canonical SMILES
- Nc1nc(O)c2nc(n(c2(n1))C3OC4COP(=O)([O-])OC4(C3(O)))Br
- Standard InChI
- InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/p-1/t2-,4-,5-,8-/m1/s1
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OC4COPOC4C3)c1
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 00694#53
- LOPAC 00406#100
- LOPAC 00415#143
- (-)-Adenosine 3',5'-cyclic monophosphate#1913
- 362-74-3#4131
- 362-74-3#9012
- 24867477#9365
- 6076#9701
- 3103965#11956
- 247#14661
- 3001899#14896
- 26732563#26226
- 855653#26299
- [O-]P1(=S)OCC2OC(C(O)C2O1)n1cnc2c(N)ncnc12.CC[NH+](CC)CC#153771
- [Na+].[O-]P1(=O)OCC2OC(C(O)C2O1)n1c(Br)nc2c(N)ncnc12#153776
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 187.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.093 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.356
- 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 · 46500366