Molecule card · MolClass #27892
857149
857149: 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
- 857149Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27892
- InChIKey
- Not recorded
- Canonical SMILES
- Oc2ccc3[nH]c(Cc1ccccc1)nc3(c2)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1Cc3ccccc3
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.
- 667123#10780
- 1448035#17082
- Cn1c(Cc2ccccc2)nc2ccccc12#152430
- CCn1c(nc2ccccc12)C(O)c1ccccc1OC#152438
- CCCn1c(nc2ccccc12)C(O)c1ccc(OC)cc1#153350
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 48.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.676
- 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 · 857149