Molecule card · MolClass #34485
47196859
47196859: 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
- 47196859Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34485
- InChIKey
- JWWYHMGVNQSFJZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNC(=O)c4cc(nn4(CC2CC(=NO2)c3cccnc3))c5ccccc5
- Standard InChI
- InChI=1S/C27H25N5O2/c1-19-9-11-20(12-10-19)16-29-27(33)26-15-24(21-6-3-2-4-7-21)30-32(26)18-23-14-25(31-34-23)22-8-5-13-28-17-22/h2-13,15,17,23H,14,16,18H2,1H3,(H,29,33)
- Stored Murcko scaffold
- n1cccc(c1)C2=NOC(C2)Cn3nc(cc3[CH]NCc4ccccc4)-c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.952
- 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 · 47196859