Molecule card · MolClass #30122
49677485
49677485: 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
- 49677485Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30122
- InChIKey
- SVUNIIZONHXFRD-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CCO)c2nc1c(cnn1(C))c(n2)N3CCCCC3
- Standard InChI
- InChI=1S/C15H24N6O/c1-3-20(9-10-22)15-17-13-12(11-16-19(13)2)14(18-15)21-7-5-4-6-8-21/h11,22H,3-10H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(ncnc2N3CCCCC3)[nH]1
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.
- 49677669#30430
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 70.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.96
- 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 · 49677485