Molecule card · MolClass #34534
26670062
26670062: 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
- 26670062Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34534
- InChIKey
- NITXILIYZADBDB-GOSISDBHSA-N
- Canonical SMILES
- NC3=NCC(Cc1ccc(O)cc1)N3(CCCCC2CCCCC2)
- Standard InChI
- InChI=1S/C20H31N3O/c21-20-22-15-18(14-17-9-11-19(24)12-10-17)23(20)13-5-4-8-16-6-2-1-3-7-16/h9-12,16,18,24H,1-8,13-15H2,(H2,21,22)/t18-/m1/s1
- Stored Murcko scaffold
- N1=CN(CCCCC2CCCCC2)C(C1)Cc3ccccc3
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.
- 26669686#34535
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.954
- 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 · 26670062