Molecule card · MolClass #31224
51087553
51087553: 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
- 51087553Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31224
- InChIKey
- FKTAHKFPSGVYFS-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CN2C(=O)N=C(N=C2(C=1))SCC(=O)Nc3cc(C)on3
- Standard InChI
- InChI=1S/C14H13N5O3S/c1-8-3-4-19-11(5-8)16-13(17-14(19)21)23-7-12(20)15-10-6-9(2)22-18-10/h3-6H,7H2,1-2H3,(H,15,18,20)
- Stored Murcko scaffold
- n1occc1N[CH]CSC2=N[CH]N3C=CC=CC3=N2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.453
- 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 · 51087553