Molecule card · MolClass #35210
17388253
17388253: 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
- 17388253Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35210
- InChIKey
- PKRQZDYXCIDDIF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)CCC(=O)Nc3cc(C)on3
- Standard InChI
- InChI=1S/C26H36N4O6/c1-17-15-21(29-36-17)27-22(31)12-13-23(32)30(16-20-7-6-14-35-20)24(25(33)28-26(2,3)4)18-8-10-19(34-5)11-9-18/h8-11,15,20,24H,6-7,12-14,16H2,1-5H3,(H,28,33)(H,27,29,31)
- Stored Murcko scaffold
- n1occc1N[CH]CC[CH]N(Cc2ccccc2)CC3OCCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 500.588 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.176
- 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 · 17388253