Structure of molecule 1928

Molecule card · MolClass #1928

Estrone

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

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
EstroneFlucanozole Synergizer · compound_name
5870P.falciparum Sensitivity · compound_name
103483583Liver Toxcicity · compound_name
MolClass ID
1928
InChIKey
DNXHEGUUPJUMQT-CBZIJGRNSA-N
Canonical SMILES
CC23(CCC1c4ccc(O)cc4(CCC1C3(CCC2(=O))))
Standard InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
37.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
270.367 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.625
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 · Estrone

  • P.falciparum Sensitivity

    Dataset #8 · 5870

  • Liver Toxcicity

    Dataset #17 · 103483583