Molecule card · MolClass #30871
17413575
17413575: 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
- 17413575Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30871
- InChIKey
- LNDSKDDVAYHLKC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n3nc(c(NCCc2ccc(cc2)Cl)[n+]3([O-]))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H16ClN5O4/c1-27-15-8-6-14(7-9-15)21-20-17(23(25)26)16(22(21)24)19-11-10-12-2-4-13(18)5-3-12/h2-9,19H,10-11H2,1H3
- Stored Murcko scaffold
- n1cc(NCCc2ccccc2)[nH+]n1-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.794 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.51
- 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 · 17413575