Molecule card · MolClass #25696
24819058
24819058: 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
- 24819058Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25696
- InChIKey
- WOWOEXHOMMENAS-UHFFFAOYSA-N
- Canonical SMILES
- CC6CNC7C(C)C2(CCC3C4CC=C1CC(CCC1(C)C4(C(=O)C3(=C2(C))))OC5OC(O)C(O)C(O)C5(CO))(OC7(C6))
- Standard InChI
- InChI=1S/C33H49NO8/c1-15-11-23-26(34-13-15)17(3)33(42-23)10-8-20-21-6-5-18-12-19(40-31-22(14-35)27(36)29(38)30(39)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3
- Stored Murcko scaffold
- O1CCCCC1OC2CC3=CCC4C5C([CH]C4C3CC2)=CC6(OC7CCCNC7C6)CC5
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 587.745 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.104
- 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 · 24819058