Molecule card · MolClass #29621
46500327
46500327: 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
- 46500327Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29621
- InChIKey
- OFMUTFUAQMAXQO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(on1)c5ccc2c(COc3c4ccccc4(nn23))c5
- Standard InChI
- InChI=1S/C18H13N3O2/c1-11-8-17(23-20-11)12-6-7-16-13(9-12)10-22-18-14-4-2-3-5-15(14)19-21(16)18/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1oc(cc1)-c2ccc-3c(c2)COc4c5ccccc5nn43
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.109
- 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 · 46500327