Molecule card · MolClass #29744
26669396
26669396: 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
- 26669396Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29744
- InChIKey
- HUBBZWRMRYHOCB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCC(=O)N2CN1CN(CC(C1)(C2)[N+](=O)[O-])C(=O)CCC(=O)O
- Standard InChI
- InChI=1S/C14H20N4O8/c19-10(1-3-12(21)22)16-6-14(18(25)26)5-15(8-16)9-17(7-14)11(20)2-4-13(23)24/h1-9H2,(H,21,22)(H,23,24)
- Stored Murcko scaffold
- [N]1CN2C[N]CC(C1)C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 161.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.297
- 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 · 26669396