Molecule card · MolClass #31785
26669357
26669357: 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
- 26669357Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31785
- InChIKey
- KOPQVOOZGXDPKL-AFUMVMLFSA-N
- Canonical SMILES
- CC4(C)(CC3CC(C)(CN3(C=Nc2c(C#N)c1CC(C)(C)NC(C)(C)c1s2))C4)
- Standard InChI
- InChI=1S/C23H34N4S/c1-20(2)8-15-9-23(7,12-20)13-27(15)14-25-19-17(11-24)16-10-21(3,4)26-22(5,6)18(16)28-19/h14-15,26H,8-10,12-13H2,1-7H3/b25-14+
- Stored Murcko scaffold
- N(=CN1CC2CCCC1C2)c3sc4c(c3)CCNC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.61 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.587
- 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 · 26669357