Molecule card · MolClass #33932
26669307
26669307: 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
- 26669307Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33932
- InChIKey
- CTMVPQXTZDHTSF-UYRXBGFRSA-N
- Canonical SMILES
- O=C(O)C1(CCC(C1)=NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c3ccccc3
- Standard InChI
- InChI=1S/C18H16N4O6/c23-17(24)18(12-4-2-1-3-5-12)9-8-13(11-18)19-20-15-7-6-14(21(25)26)10-16(15)22(27)28/h1-7,10,20H,8-9,11H2,(H,23,24)/b19-13-
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2CCC(c3ccccc3)C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.575
- 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 · 26669307