Molecule card · MolClass #30415
85147436
85147436: 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
- 85147436Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30415
- InChIKey
- XYXNFEZHMDBAAU-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(cc2cccnc12)Nc3cccnc3
- Standard InChI
- InChI=1S/C14H11N3O/c18-13-8-12(17-11-4-2-5-15-9-11)7-10-3-1-6-16-14(10)13/h1-9,17-18H
- Stored Murcko scaffold
- n1cccc(c1)Nc2ccc3ncccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.679
- 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 · 85147436