Molecule card · MolClass #29007
26725646
26725646: 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
- 26725646Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29007
- InChIKey
- HJZYCOFRTLJCJY-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C3=C(C1)N=C(C(C#N)C23(CCCCC2))S)
- Standard InChI
- InChI=1S/C17H22N2OS/c1-16(2)8-12-14(13(20)9-16)17(6-4-3-5-7-17)11(10-18)15(21)19-12/h11H,3-9H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- N1=CCC2(C=3[CH]CCCC13)CCCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.864
- 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 · 26725646