Molecule card · MolClass #25745
3711944
3711944: 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
- 3711944Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25745
- InChIKey
- IWPDNKQNLZDWTM-UHFFFAOYSA-N
- Canonical SMILES
- O=P2(C=Cn1c3CCCCc3(cc12))(c4ccccc4)
- Standard InChI
- InChI=1S/C16H16NOP/c18-19(14-7-2-1-3-8-14)11-10-17-15-9-5-4-6-13(15)12-16(17)19/h1-3,7-8,10-12H,4-6,9H2
- Stored Murcko scaffold
- c1ccc(cc1)-p2ccn3c2cc4c3CCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.796
- 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 · 3711944