Molecule card · MolClass #29546
863327
863327: 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
- 863327Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29546
- InChIKey
- GGGAXGLCOGSQNH-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc(NCCCn1ccnc1)c4oc2ccccc2c4(n3)
- Standard InChI
- InChI=1S/C17H17N5O/c1-12-20-15-13-5-2-3-6-14(13)23-16(15)17(21-12)19-7-4-9-22-10-8-18-11-22/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,19,20,21)
- Stored Murcko scaffold
- n1ccn(c1)CCCNc2ncnc3c2oc4ccccc34
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.32
- 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 · 863327