Molecule card · MolClass #34965
17515619
17515619: 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
- 17515619Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34965
- InChIKey
- JQHBRGLPRVEFMF-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC2C=3C(=O)CCCC=3(OC=1CCCC(=O)C=12)
- Standard InChI
- InChI=1S/C17H22O3/c1-2-3-6-11-16-12(18)7-4-9-14(16)20-15-10-5-8-13(19)17(11)15/h11H,2-10H2,1H3
- Stored Murcko scaffold
- O1C2=C([CH]CCC2)CC=3[CH]CCCC13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.408
- 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 · 17515619