Molecule card · MolClass #33788
49829219
49829219: 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
- 49829219Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33788
- InChIKey
- IYRHSWAOHIYAIM-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc1ccc2c(c1)c3ccnc4c5ccccc5(C(=O)n2c34))C(=O)NCCN6CCOCC6
- Standard InChI
- InChI=1S/C27H26N4O4/c1-17(26(32)29-10-11-30-12-14-34-15-13-30)35-18-6-7-23-22(16-18)20-8-9-28-24-19-4-2-3-5-21(19)27(33)31(23)25(20)24/h2-9,16-17H,10-15H2,1H3,(H,29,32)
- Stored Murcko scaffold
- n1ccc2c3cc(OC[CH]NCCN4CCOCC4)ccc3n5[CH]c6ccccc6-c1c25
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.167
- 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 · 49829219