Molecule card · MolClass #35497
848018
848018: 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
- 848018Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35497
- InChIKey
- SNTJAIBNZNZLCR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1nnc(n1)c2ccc(cc2)N3CCOCC3)N5c6ccccc6(CCc4ccccc45)
- Standard InChI
- InChI=1S/C27H26N6O2/c34-26(33-24-7-3-1-5-20(24)9-10-21-6-2-4-8-25(21)33)19-32-29-27(28-30-32)22-11-13-23(14-12-22)31-15-17-35-18-16-31/h1-8,11-14H,9-10,15-19H2
- Stored Murcko scaffold
- n1nn(nc1-c2ccc(cc2)N3CCOCC3)C[CH]N4c5ccccc5CCc6ccccc64
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.555
- 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 · 848018