Molecule card · MolClass #29941
17406724
17406724: 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
- 17406724Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29941
- InChIKey
- CONVEVQNXBXAGL-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Oc1ccccc1C4(O)(C2CCCCCC2C34)
- Standard InChI
- InChI=1S/C16H18O3/c17-15-14-10-6-2-1-3-7-11(10)16(14,18)12-8-4-5-9-13(12)19-15/h4-5,8-11,14,18H,1-3,6-7H2
- Stored Murcko scaffold
- O1[CH]C2C(c3ccccc13)C4CCCCCC24
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.954
- 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 · 17406724