Molecule card · MolClass #29239
26661799
26661799: 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
- 26661799Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29239
- InChIKey
- FPGZPZNOGPTPIN-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)Cc2cc1ccccc1c3COCc23
- Standard InChI
- InChI=1S/C15H17NO/c1-16(2)8-12-7-11-5-3-4-6-13(11)15-10-17-9-14(12)15/h3-7H,8-10H2,1-2H3
- Stored Murcko scaffold
- O1Cc2ccc3ccccc3c2C1
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.
- 14732587#42606
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.435
- 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 · 26661799