Molecule card · MolClass #26048
46500474
46500474: 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
- 46500474Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26048
- InChIKey
- TUFADSGTJUOBEH-ZWNOBZJWSA-N
- Canonical SMILES
- CCCN2CCCC1Cc3nc(N)ncc3(CC12)
- Standard InChI
- InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1
- Stored Murcko scaffold
- n1cnc2c(c1)CC3NCCCC3C2
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.
- LOPAC 00304#945
- Cl.Cl.CCCN1CCCC2Cc3nc(N)ncc3CC21#153740
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.04
- 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 · 46500474