Molecule card · MolClass #28405
22415005
22415005: 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
- 22415005Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28405
- InChIKey
- ISCJJCOZZMWPND-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C=2C(N)=C(C#N)C(OC=2(C1))c3ccc(O)cc3)
- Standard InChI
- InChI=1S/C18H18N2O3/c1-18(2)7-13(22)15-14(8-18)23-17(12(9-19)16(15)20)10-3-5-11(21)6-4-10/h3-6,17,21H,7-8,20H2,1-2H3
- Stored Murcko scaffold
- O1C2=C(C=CC1c3ccccc3)[CH]CCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.849
- 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 · 22415005