Molecule card · MolClass #34133
85198627
85198627: 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
- 85198627Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34133
- InChIKey
- MFZNSAMBYDHGMQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))NC(=O)c3cc(nc2c3(cnn2(C(C)C)))c4ccccc4
- Standard InChI
- InChI=1S/C25H26N4O4/c1-15(2)29-24-19(14-26-29)18(13-20(28-24)16-9-7-6-8-10-16)25(30)27-17-11-21(31-3)23(33-5)22(12-17)32-4/h6-15H,1-5H3,(H,27,30)
- Stored Murcko scaffold
- n1cc2c([CH]Nc3ccccc3)cc(nc2[nH]1)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.789
- 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 · 85198627