Molecule card · MolClass #31055
89856115
89856115: 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
- 89856115Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31055
- InChIKey
- SSLCEAAGGCGUOT-ZTQLYMRYSA-N
- Canonical SMILES
- CCC3(C(=O)OC)(C4C(=O)N(Cc1ccccc1)C(=O)C4(C2CN(C)C(=NC)N23))
- Standard InChI
- InChI=1S/C21H26N4O4/c1-5-21(19(28)29-4)16-15(14-12-23(3)20(22-2)25(14)21)17(26)24(18(16)27)11-13-9-7-6-8-10-13/h6-10,14-16H,5,11-12H2,1-4H3/b22-20+/t14-,15+,16-,21-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C3CN4[CH]NCC4C3[CH]2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.917
- 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 · 89856115