Molecule card · MolClass #29038
26663773
26663773: 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
- 26663773Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29038
- InChIKey
- ZKJFMFJFPJNZKJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cc1nc(c(C#N)c2CCCc12)N3CCNCC3
- Standard InChI
- InChI=1S/C17H24N4/c1-12(2)10-16-14-5-3-4-13(14)15(11-18)17(20-16)21-8-6-19-7-9-21/h12,19H,3-10H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(cc1N3CCNCC3)CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.281
- 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 · 26663773