Molecule card · MolClass #34185
56423640
56423640: 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
- 56423640Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34185
- InChIKey
- AACHCSYYXJNHNJ-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nnc(SCC(=O)NNC(=O)c1ccc(cc1)Cl)s2
- Standard InChI
- InChI=1S/C11H10ClN5O2S2/c12-7-3-1-6(2-4-7)9(19)15-14-8(18)5-20-11-17-16-10(13)21-11/h1-4H,5H2,(H2,13,16)(H,14,18)(H,15,19)
- Stored Murcko scaffold
- n1nc(sc1)SC[CH]NN[CH]c2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 163.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.815 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.355
- 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 · 56423640