Molecule card · MolClass #31280
49826058
49826058: 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
- 49826058Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31280
- InChIKey
- GANDNYSKIOQIIQ-TUYDOOLMSA-N
- Canonical SMILES
- CC6(C)(C(C(=O)OCc2cc1ccccc1n2S(=O)(=O)c3ccccc3)N5C(=O)C(NC(=O)COc4ccccc4)C5S6)
- Standard InChI
- InChI=1S/C31H29N3O7S2/c1-31(2)27(33-28(36)26(29(33)42-31)32-25(35)19-40-22-12-5-3-6-13-22)30(37)41-18-21-17-20-11-9-10-16-24(20)34(21)43(38,39)23-14-7-4-8-15-23/h3-17,26-27,29H,18-19H2,1-2H3,(H,32,35)/t26-,27?,29-/m1/s1
- Stored Murcko scaffold
- O([CH]C1N2[CH]C(N[CH]COc3ccccc3)C2SC1)Cc4cc5ccccc5n4Sc6ccccc6
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 619.711 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.907
- 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 · 49826058