Molecule card · MolClass #34138
85148714
85148714: 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
- 85148714Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34138
- InChIKey
- IGGMWDYWFSLMOW-SVBPBHIXSA-N
- Canonical SMILES
- COc8ccc3cc8(Oc1ccc(cc1)CC2c6c(CCN2(C))cc(OC)c5Oc7ccc4CCN(C)C(C3)c4c7(Oc56))
- Standard InChI
- InChI=1S/C36H36N2O5/c1-37-15-13-23-8-12-29-34-32(23)27(37)18-22-7-11-28(39-3)30(19-22)41-25-9-5-21(6-10-25)17-26-33-24(14-16-38(26)2)20-31(40-4)35(42-29)36(33)43-34/h5-12,19-20,26-27H,13-18H2,1-4H3/t26-,27-/m0/s1
- Stored Murcko scaffold
- O1c2ccc(cc2)CC3NCCc4ccc5Oc6ccc7c(c6Oc5c43)C(NCC7)Cc8cccc1c8
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 576.683 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.119
- 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 · 85148714