Molecule card · MolClass #31457
24811603
24811603: 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
- 24811603Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31457
- InChIKey
- XDCSSXMPPBUTQH-VCHYOVAHSA-N
- Canonical SMILES
- CN(N=Cc1cccnc1)c2cnc3ccccc3(n2)
- Standard InChI
- InChI=1S/C15H13N5/c1-20(18-10-12-5-4-8-16-9-12)15-11-17-13-6-2-3-7-14(13)19-15/h2-11H,1H3/b18-10+
- Stored Murcko scaffold
- n1cccc(c1)C=NNc2nc3ccccc3nc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.162
- 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 · 24811603