Molecule card · MolClass #28918
3717136
3717136: 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
- 3717136Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28918
- InChIKey
- QVXMZALOBCPOHR-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4cc1c(N=CN=P1(N2CCOCC2)N3CCOCC3)s4
- Standard InChI
- InChI=1S/C15H21N4O4PS/c1-21-15(20)13-10-12-14(25-13)16-11-17-24(12,18-2-6-22-7-3-18)19-4-8-23-9-5-19/h10-11H,2-9H2,1H3
- Stored Murcko scaffold
- n1cnp(c2ccsc12)(N3CCOCC3)N4CCOCC4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.582
- 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 · 3717136