Molecule card · MolClass #29798
24840462
24840462: 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
- 24840462Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29798
- InChIKey
- YBDHYMUKTFNFOD-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn1c(nnc1SCC=2NC(=O)NC(C)C=2(C(=O)OCC))C3CCCCC3
- Standard InChI
- InChI=1S/C20H29N5O3S/c1-4-11-25-17(14-9-7-6-8-10-14)23-24-20(25)29-12-15-16(18(26)28-5-2)13(3)21-19(27)22-15/h4,13-14H,1,5-12H2,2-3H3,(H2,21,22,27)
- Stored Murcko scaffold
- n1nc([nH]c1SCC2=CCN[CH]N2)C3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.543 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.248
- 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 · 24840462