Molecule card · MolClass #33419
85272448
85272448: 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
- 85272448Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33419
- InChIKey
- PZVWWOHIFQVVMG-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(C)c(CN1CCN(CC1)C(=O)Cn3cnc2c3(nc(N)nc2SC))c(C)c4
- Standard InChI
- InChI=1S/C22H29N7OS/c1-14-9-15(2)17(16(3)10-14)11-27-5-7-28(8-6-27)18(30)12-29-13-24-19-20(29)25-22(23)26-21(19)31-4/h9-10,13H,5-8,11-12H2,1-4H3,(H2,23,25,26)
- Stored Murcko scaffold
- n1cnc2c(ncn2C[CH]N3CCN(Cc4ccccc4)CC3)c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.579 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.776
- 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 · 85272448