Molecule card · MolClass #30993
14728570
14728570: 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
- 14728570Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30993
- InChIKey
- PQCZLFZLWVVYDJ-JZRQUBEPSA-N
- Canonical SMILES
- CC(CCN2CCCCc1nc(C)c(C)cc12)=NOC(C)CN4CCCCc3nc(C)c(C)cc34
- Standard InChI
- InChI=1S/C29H43N5O/c1-20-17-28-26(30-24(20)5)11-7-9-14-33(28)16-13-22(3)32-35-23(4)19-34-15-10-8-12-27-29(34)18-21(2)25(6)31-27/h17-18,23H,7-16,19H2,1-6H3/b32-22+/t23-/m0/s1
- Stored Murcko scaffold
- N(OCCN1c2cccnc2CCCC1)=CCCN3c4cccnc4CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.686 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.475
- 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 · 14728570