Molecule card · MolClass #34212
57255801
57255801: 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
- 57255801Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34212
- InChIKey
- MXLVWNFLVHOPLN-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)COC(=O)c1cc(ccc1N2CCCC2)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C20H21N3O6/c1-28-18-7-3-2-6-16(18)21-19(24)13-29-20(25)15-12-14(23(26)27)8-9-17(15)22-10-4-5-11-22/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,21,24)
- Stored Murcko scaffold
- O([CH]c1ccccc1N2CCCC2)C[CH]Nc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.338
- 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 · 57255801