Molecule card · MolClass #29919
85272426
85272426: 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
- 85272426Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29919
- InChIKey
- KQHKKXWMEOLBKT-QCBQRGATSA-N
- Canonical SMILES
- CCCCN1C(=N)N(CC1(C(C)CC))C(C)CN3CCCC3(CN2C(N)=NCC2(C(C)C))
- Standard InChI
- InChI=1S/C25H49N7/c1-7-9-13-30-23(19(5)8-2)17-31(25(30)27)20(6)15-29-12-10-11-21(29)16-32-22(18(3)4)14-28-24(32)26/h18-23,27H,7-17H2,1-6H3,(H2,26,28)/t19-,20+,21+,22+,23+/m1/s1
- Stored Murcko scaffold
- N1=CN(CC1)CC2N(CCN3[CH]NCC3)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.704 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.323
- 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 · 85272426