Molecule card · MolClass #30359
49714628
49714628: 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
- 49714628Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30359
- InChIKey
- RGDLPAJZMFWUKN-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCc2cc3C=C(C(=N)NNC(=O)c1ccncc1)C(=O)Oc3(cc2(O))
- Standard InChI
- InChI=1S/C22H24N4O4/c1-2-3-4-5-6-15-11-16-12-17(22(29)30-19(16)13-18(15)27)20(23)25-26-21(28)14-7-9-24-10-8-14/h7-13,27H,2-6H2,1H3,(H2,23,25)(H,26,28)
- Stored Murcko scaffold
- n1ccc(cc1)[CH]NN[CH]C=2[CH]Oc3ccccc3C2
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.203
- 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 · 49714628