Molecule card · MolClass #27668
24828856
24828856: 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
- 24828856Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27668
- InChIKey
- MQGJLLGDRSSQQU-NTCAYCPXSA-N
- Canonical SMILES
- O=[N+]([O-])c3ccccc3(NN=C2CC1CC=CC12)
- Standard InChI
- InChI=1S/C13H13N3O2/c17-16(18)13-7-2-1-6-11(13)14-15-12-8-9-4-3-5-10(9)12/h1-3,5-7,9-10,14H,4,8H2/b15-12+
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2CC3CC=CC23
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.99
- 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 · 24828856