Molecule card · MolClass #25362

103227500

103227500: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103227500Liver Toxcicity · compound_name
49681783Antifungal Pump Inhibitors · compound_name
MolClass ID: 25362
InChIKey: HYFHYPWGAURHIV-JFIAXGOJSA-N
Canonical SMILES: COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC2C(=CC35(CCCN5(CCc1cc4OCOc4(cc1C23))))OC
Standard InChI: InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1
Stored Murcko scaffold: O1c2cc3c(cc2OC1)C4CC=CC54N(CC3)CCC5

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.

COC1=CC23CCCN2CCc2cc4c(cc2C3C1O)OCO4#155828

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.719; 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.

Liver Toxcicity
Dataset #17 · 103227500
Antifungal Pump Inhibitors
Dataset #18 · 49681783