Molecule card · MolClass #28010
7966491
7966491: 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
- 7966491Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28010
- InChIKey
- JHVUYFNWINYVQC-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2OC(COc2(c1))c4nn3c(nnc3s4)c5ccccc5Cl
- Standard InChI
- InChI=1S/C17H11ClN4O2S/c18-11-6-2-1-5-10(11)15-19-20-17-22(15)21-16(25-17)14-9-23-12-7-3-4-8-13(12)24-14/h1-8,14H,9H2
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(sc13)C4Oc5ccccc5OC4
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.
- 865217#52297
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.815 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.915
- 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 · 7966491