Molecule card · MolClass #27527
26728403
26728403: 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
- 26728403Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27527
- InChIKey
- PMOKHJAPDZULAY-UHFFFAOYSA-N
- Canonical SMILES
- CN2c3ccc(cc3(C(=O)NC2(C1CC=CCC1)))Cl
- Standard InChI
- InChI=1S/C15H17ClN2O/c1-18-13-8-7-11(16)9-12(13)15(19)17-14(18)10-5-3-2-4-6-10/h2-3,7-10,14H,4-6H2,1H3,(H,17,19)
- Stored Murcko scaffold
- c1ccc2NC(N[CH]c2c1)C3CC=CCC3
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
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.762 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.271
- 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 · 26728403