Molecule card · MolClass #29233
3714310
3714310: 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
- 3714310Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29233
- InChIKey
- NBKXJRIVMIJXEQ-FRKPEAEDSA-N
- Canonical SMILES
- c2cnc3ccc(C=Nn1cnnc1)cc3(c2)
- Standard InChI
- InChI=1S/C12H9N5/c1-2-11-6-10(3-4-12(11)13-5-1)7-16-17-8-14-15-9-17/h1-9H/b16-7+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccc3ncccc3c2)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.
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.08
- 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 · 3714310