Molecule card · MolClass #26226
26732563
26732563: 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
- 26732563Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26226
- InChIKey
- TXRXEHHGCBJORG-UHFFFAOYSA-N
- Canonical SMILES
- CCOP1(=O)(OCC2OC(C(O)C2(O1))n4cnc3c(N)ncnc34)
- Standard InChI
- InChI=1S/C12H16N5O6P/c1-2-20-24(19)21-3-6-9(23-24)8(18)12(22-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,2-3H2,1H3,(H2,13,14,15)
- 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
- 46500366#25579
- 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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 153.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.544
- 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 · 26732563