Molecule card · MolClass #34661
24808015
24808015: 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
- 24808015Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34661
- InChIKey
- LRKILKISFARFOI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccccc1)NCC3OCCc2ccccc23
- Standard InChI
- InChI=1S/C18H19NO2/c20-18(12-14-6-2-1-3-7-14)19-13-17-16-9-5-4-8-15(16)10-11-21-17/h1-9,17H,10-13H2,(H,19,20)
- Stored Murcko scaffold
- O1CCc2ccccc2C1CN[CH]Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.708
- 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 · 24808015