Molecule card · MolClass #28886
7978070
7978070: 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
- 7978070Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28886
- InChIKey
- PPOQXUHEEJOLMI-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Oc3c4CCCCc4(nn3(c2ccccc12))
- Standard InChI
- InChI=1S/C14H12N2O2/c17-14-10-6-2-4-8-12(10)16-13(18-14)9-5-1-3-7-11(9)15-16/h2,4,6,8H,1,3,5,7H2
- Stored Murcko scaffold
- n1c2c(c3O[CH]c4ccccc4-n13)CCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.397
- 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 · 7978070