Molecule card · MolClass #34729
26664765
26664765: 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
- 26664765Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34729
- InChIKey
- NIYPNKHDGWDAOX-ZIZMYJMESA-N
- Canonical SMILES
- Cc1nc(cs1)C3CCC4C5CCC2=CC(=O)CCC2(C)C5(CCC34(C))
- Standard InChI
- InChI=1S/C23H31NOS/c1-14-24-21(13-26-14)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12-13,17-20H,4-11H2,1-3H3/t17?,18?,19?,20?,22-,23-/m0/s1
- Stored Murcko scaffold
- n1cscc1C2CCC3C2CCC4C5C(=C[CH]CC5)CCC43
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.565 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.644
- 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 · 26664765