Molecule card · MolClass #31979
24828133
24828133: 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
- 24828133Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31979
- InChIKey
- SNBXSJONFHRTOD-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCN(CC1)C(=O)CCCN3C(=O)Oc2ccccc23
- Standard InChI
- InChI=1S/C16H18N2O4/c19-12-7-10-17(11-8-12)15(20)6-3-9-18-13-4-1-2-5-14(13)22-16(18)21/h1-2,4-5H,3,6-11H2
- Stored Murcko scaffold
- O1[CH]N(c2ccccc12)CCC[CH]N3CC[CH]CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.388
- 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 · 24828133