Molecule card · MolClass #31833
24840444
24840444: 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
- 24840444Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31833
- InChIKey
- LSVLWZWNUWQXTH-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC2CC(C)(CN2(C(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]))C3)
- Standard InChI
- InChI=1S/C17H21N3O5/c1-16(2)7-12-8-17(3,9-16)10-18(12)15(21)13-5-4-11(19(22)23)6-14(13)20(24)25/h4-6,12H,7-10H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2CC3CCCC2C3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.143
- 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 · 24840444