Molecule card · MolClass #31047
56317403
56317403: 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
- 56317403Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31047
- InChIKey
- YWWWBXXLMVMZFP-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCCC3(NC(=O)C(C)OC(=O)Cn2cnc1c2(C(=O)N(C)C(=O)N1(C)))
- Standard InChI
- InChI=1S/C19H27N5O5/c1-11-7-5-6-8-13(11)21-17(26)12(2)29-14(25)9-24-10-20-16-15(24)18(27)23(4)19(28)22(16)3/h10-13H,5-9H2,1-4H3,(H,21,26)
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)C[CH]OC[CH]NC3CCCCC3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.373
- 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 · 56317403