Molecule card · MolClass #33592
4258118
4258118: 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
- 4258118Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33592
- InChIKey
- JEPRUQPUBMTDSJ-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCSCc1ccc2oc(cc2(c1))C(=O)O
- Standard InChI
- InChI=1S/C13H11NO3S/c14-4-1-5-18-8-9-2-3-11-10(6-9)7-12(17-11)13(15)16/h2-3,6-7H,1,5,8H2,(H,15,16)
- Stored Murcko scaffold
- o1ccc2ccccc12
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.
- 271-89-6#3944
- NOCAS_M385#6775
- 109143-19-3#8143
- 109143-17-1#8555
- 109143-16-0#8636
- 109143-18-2#9072
- 109143-20-6#9073
- 1583840#10497
- 2891597#10509
- 1952270#11540
- 1918649#13224
- 1437437#13234
- 1985938#17260
- 1952382#17354
- 2070280#17597
- K786-0015#24997
- 7975647#29865
- 24795319#30540
- 14746248#32308
- 853015#33125
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 99.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.013
- 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 · 4258118