Molecule card · MolClass #29776
17512897
17512897: 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
- 17512897Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29776
- InChIKey
- SVTJIRHYFZIFGV-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C(=O)C1(CCCCC1)C(=O)OC4(c3cccn3(c2ccc(cc2)[N+](=O)[O-])))
- Standard InChI
- InChI=1S/C22H24N2O5/c1-21(2)18(29-20(26)22(19(21)25)12-4-3-5-13-22)17-7-6-14-23(17)15-8-10-16(11-9-15)24(27)28/h6-11,14,18H,3-5,12-13H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C2([CH]CC1c3cccn3-c4ccccc4)CCCCC2
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
- 91.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.494
- 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 · 17512897