Molecule card · MolClass #33763
24824358
24824358: 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
- 24824358Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33763
- InChIKey
- GYMMXAHMLFGWBW-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c(nnc1S)c3cnn(c2ccccc2)c3n4cccc4
- Standard InChI
- InChI=1S/C16H14N6S/c1-20-14(18-19-16(20)23)13-11-17-22(12-7-3-2-4-8-12)15(13)21-9-5-6-10-21/h2-11H,1H3,(H,19,23)
- Stored Murcko scaffold
- n1nc([nH]c1)-c2cnn(-c3ccccc3)c2-n4cccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.912
- 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 · 24824358