Molecule card · MolClass #34013
85146148
85146148: 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
- 85146148Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34013
- InChIKey
- FWBDHQIVHNXWEU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC(=O)Nc4ncnc5Oc2ccc1ccccc1c2C(c3ccccc3)c45
- Standard InChI
- InChI=1S/C26H21N3O4/c1-2-32-21(31)14-20(30)29-25-24-22(17-9-4-3-5-10-17)23-18-11-7-6-8-16(18)12-13-19(23)33-26(24)28-15-27-25/h3-13,15,22H,2,14H2,1H3,(H,27,28,29,30)
- Stored Murcko scaffold
- n1cnc2Oc3ccc4ccccc4c3C(c5ccccc5)c2c1
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
- 90.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.54
- 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 · 85146148