Molecule card · MolClass #34019
49725089
49725089: 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
- 49725089Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34019
- InChIKey
- IOOMXAQUNPWDLL-UHFFFAOYSA-M
- Canonical SMILES
- CCN(CC)c1ccc3c(c1)OC2=CC(C=CC2=C3c4ccc(cc4S(=O)(=O)[O-])S(=O)(=O)[O-])=[N+](CC)CC
- Standard InChI
- InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p-1
- Stored Murcko scaffold
- O1c2ccccc2C(c3ccccc3)=c4ccccc14
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 557.662 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.181
- 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 · 49725089