Molecule card · MolClass #31025
7972845
7972845: 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
- 7972845Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31025
- InChIKey
- ABYATXRNYMANLA-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn3c1ccccc1c2nnc(nc23)SCN4C(=O)c5ccccc5(C4(=O))
- Standard InChI
- InChI=1S/C21H15N5O2S/c1-2-11-25-16-10-6-5-9-15(16)17-18(25)22-21(24-23-17)29-12-26-19(27)13-7-3-4-8-14(13)20(26)28/h2-10H,1,11-12H2
- Stored Murcko scaffold
- n1nc2c(nc1SCn3cc4ccccc4c3)[nH]c5ccccc25
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.476
- 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 · 7972845