Molecule card · MolClass #1883

Estropipate

Estropipate: 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: EstropipateFlucanozole Synergizer · compound_name
103620198Liver Toxcicity · compound_name
MolClass ID: 1883
InChIKey: JKKFKPJIXZFSSB-CBZIJGRNSA-N
Canonical SMILES: CC23(CCC1c4ccc(cc4(CCC1C3(CCC2(=O))))OS(=O)(=O)O)
Standard InChI: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)CCC3C2CCC4[CH]CCC43

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.

LOPAC 00901#460
Estrone#1928
1248#16458
49669086#25993
24786942#38656
4252010#41555
CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12#155853
CC12CCC3C(CCc4cc(OC(=O)CCC(O)=O)ccc34)C1CCC2=O#156420

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.779; 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.

Flucanozole Synergizer
Dataset #3 · Estropipate
Liver Toxcicity
Dataset #17 · 103620198