Molecule card · MolClass #28121
17385937
17385937: 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
- 17385937Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28121
- InChIKey
- ARCARMANEQRNDS-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nc(c1ccccc1)n5c2c3ccccc3C(=O)N5(Cc4ccccc4)
- Standard InChI
- InChI=1S/C23H17N3O2/c27-22-20-18-13-7-8-14-19(18)23(28)25(15-16-9-3-1-4-10-16)26(20)21(24-22)17-11-5-2-6-12-17/h1-14,27H,15H2
- Stored Murcko scaffold
- n1cc2c3ccccc3cn(n2c1-c4ccccc4)Cc5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.957
- 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 · 17385937