Molecule card · MolClass #33312
24792249
24792249: 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
- 24792249Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33312
- InChIKey
- NTHQPAPZADRELK-LGMDPLHJSA-N
- Canonical SMILES
- O=[N+]([O-])c2ccc3OC(=CC1(O)(CCCCC1))C(c3(c2))N4CCOCC4
- Standard InChI
- InChI=1S/C19H24N2O5/c22-19(6-2-1-3-7-19)13-17-18(20-8-10-25-11-9-20)15-12-14(21(23)24)4-5-16(15)26-17/h4-5,12-13,18,22H,1-3,6-11H2/b17-13-
- Stored Murcko scaffold
- O1c2ccccc2C(C1=CC3CCCCC3)N4CCOCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.053
- 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 · 24792249