Molecule card · MolClass #27656
85146069
85146069: 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
- 85146069Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27656
- InChIKey
- VKJPUPMRCWBZLR-JYRVWZFOSA-N
- Canonical SMILES
- O=C(O)CN3C(=O)NC(=Cc2cccn2(c1ccc(cc1)P(=O)(O)O))C3(=O)
- Standard InChI
- InChI=1S/C16H14N3O7P/c20-14(21)9-19-15(22)13(17-16(19)23)8-11-2-1-7-18(11)10-3-5-12(6-4-10)27(24,25)26/h1-8H,9H2,(H,17,23)(H,20,21)(H2,24,25,26)/b13-8-
- Stored Murcko scaffold
- [N]1[CH]NC([CH]1)=Cc2cccn2-c3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.276
- 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 · 85146069