Molecule card · MolClass #29481
17415317
17415317: 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
- 17415317Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29481
- InChIKey
- YOINCUXWDDCQCR-FNUFSRGGSA-N
- Canonical SMILES
- CC2=C(C(=O)N(c1ccccc1)N2(C))N4C(=O)CSC4(=NN=Cc3ccccc3(O))
- Standard InChI
- InChI=1S/C21H19N5O3S/c1-14-19(20(29)26(24(14)2)16-9-4-3-5-10-16)25-18(28)13-30-21(25)23-22-12-15-8-6-7-11-17(15)27/h3-12,27H,13H2,1-2H3/b22-12+,23-21-
- Stored Murcko scaffold
- N(N=C1SC[CH]N1C2=CNN([CH]2)c3ccccc3)=Cc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.237
- 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 · 17415317