Molecule card · MolClass #34095
24811648
24811648: 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
- 24811648Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34095
- InChIKey
- KZRXNPFXWRXYLR-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Cn1c(C)nc(c1Br)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C7H8BrN3O4/c1-4-9-7(11(13)14)6(8)10(4)3-5(12)15-2/h3H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1
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.
- LOPAC 00758#169
- LOPAC 00104#247
- LOPAC 00117#510
- LOPAC 00118#537
- LOPAC 00943#545
- LOPAC 00969#551
- LOPAC 00119#559
- LOPAC 00125#584
- LOPAC 00150#689
- LOPAC 01069#761
- LOPAC 01284#1170
- cimetidine#1270
- Cimetidine#1307
- Tinidazole#1361
- Metronidazole#1477
- Ornidazole#1581
- Carcinine#1640
- Dacarbazine#1759
- Methimazole#1813
- Etanidazole#1841
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.06 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.388
- 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 · 24811648