Molecule card · MolClass #32573
17506390
17506390: 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
- 17506390Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32573
- InChIKey
- FYCUEJKWVXAIAE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N2C(=O)C4=C(N=C2SCC(N)=O)c5ccccc5(CC34(CCCCC3))
- Standard InChI
- InChI=1S/C26H27N3O2S/c1-17-8-7-10-19(14-17)29-24(31)22-23(28-25(29)32-16-21(27)30)20-11-4-3-9-18(20)15-26(22)12-5-2-6-13-26/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H2,27,30)
- Stored Murcko scaffold
- N1=CN([CH]C2=C1c3ccccc3CC24CCCCC4)c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.579 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.931
- 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 · 17506390