Molecule card · MolClass #30433
4250770
4250770: 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
- 4250770Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30433
- InChIKey
- SXMYOKFZRAJOQD-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)CCC(=O)N3CCCC=2c4cc(O)ccc4(OC(=O)C=23)
- Standard InChI
- InChI=1S/C21H26N2O4/c1-14-6-10-22(11-7-14)12-8-19(25)23-9-2-3-16-17-13-15(24)4-5-18(17)27-21(26)20(16)23/h4-5,13-14,24H,2-3,6-12H2,1H3
- Stored Murcko scaffold
- O1[CH]C2=C(c3ccccc13)CCCN2[CH]CCN4CCCCC4
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
- 70.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.303
- 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 · 4250770