Molecule card · MolClass #29760
24785155
24785155: 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
- 24785155Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29760
- InChIKey
- HKIHWBJTOOMYLT-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccc(cc1)n2cccn2)Cc3nc(no3)c4cnccn4
- Standard InChI
- InChI=1S/C18H17N7O/c1-24(12-14-3-5-15(6-4-14)25-10-2-7-21-25)13-17-22-18(23-26-17)16-11-19-8-9-20-16/h2-11H,12-13H2,1H3
- Stored Murcko scaffold
- n1ccnc(c1)-c2noc(n2)CNCc3ccc(cc3)-n4nccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.348
- 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 · 24785155