Molecule card · MolClass #31145
17387168
17387168: 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
- 17387168Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31145
- InChIKey
- PCGVSPMFYYNMAX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n5nnnc5(c3cnc2cc4OCOc4(cc2c3(C)))
- Standard InChI
- InChI=1S/C19H15N5O2/c1-11-3-5-13(6-4-11)24-19(21-22-23-24)15-9-20-16-8-18-17(25-10-26-18)7-14(16)12(15)2/h3-9H,10H2,1-2H3
- Stored Murcko scaffold
- n1nc(-c2cnc3cc4OCOc4cc3c2)n(n1)-c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.195
- 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 · 17387168