Molecule card · MolClass #31004
26663689
26663689: 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
- 26663689Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31004
- InChIKey
- GEZMHMVAUDNGHJ-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(=O)C4(c1ccccc12)(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N4(CCCN(C)C))
- Standard InChI
- InChI=1S/C24H27N3O5/c1-5-26-17-10-7-6-9-16(17)24(23(26)31)19(20(28)18-12-11-15(2)32-18)21(29)22(30)27(24)14-8-13-25(3)4/h6-7,9-12,29H,5,8,13-14H2,1-4H3
- Stored Murcko scaffold
- [N]1[CH]C2([N][CH]C=C2[CH]c3occc3)c4ccccc14
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.135
- 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 · 26663689