Molecule card · MolClass #35447
4241466
4241466: 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
- 4241466Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35447
- InChIKey
- FTYHOMDFAYMDGA-UHFFFAOYSA-N
- Canonical SMILES
- CCn3c4ccsc4(cc3(C(=O)N1CCCC(C1)C(=O)NCCc2ccc(C)cc2))
- Standard InChI
- InChI=1S/C24H29N3O2S/c1-3-27-20-11-14-30-22(20)15-21(27)24(29)26-13-4-5-19(16-26)23(28)25-12-10-18-8-6-17(2)7-9-18/h6-9,11,14-15,19H,3-5,10,12-13,16H2,1-2H3,(H,25,28)
- Stored Murcko scaffold
- s1ccc2[nH]c(cc12)[CH]N3CCCC([CH]NCCc4ccccc4)C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.573 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.86
- 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 · 4241466