Molecule card · MolClass #32832
7973754
7973754: 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
- 7973754Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32832
- InChIKey
- ZIYVMPVLRJZJRG-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3c(N)c(C#N)c(c1ccc2OCOc2(c1))c4CCCCc34
- Standard InChI
- InChI=1S/C19H15N3O2/c20-8-14-12-3-1-2-4-13(12)18(15(9-21)19(14)22)11-5-6-16-17(7-11)24-10-23-16/h5-7H,1-4,10,22H2
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)-c3cccc4c3CCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.542
- 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 · 7973754