Molecule card · MolClass #9096

Tibolone

Tibolone: 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: TiboloneBlood Brain Barrier · compound_name
49681624Antifungal Pump Inhibitors · compound_name
MolClass ID: 9096
InChIKey: WZDGZWOAQTVYBX-XOINTXKNSA-N
Canonical SMILES: C#CC3(O)(CCC2C4C(C)CC=1CC(=O)CCC=1C4(CCC23(C)))
Standard InChI: InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1
Stored Murcko scaffold: [CH]1CC2=C(CC1)C3CCC4CCCC4C3CC2

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.

Norethynodrel#1746
68-23-5#2490
68-23-5#8950
1115#11882

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.988; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Blood Brain Barrier
Dataset #7 · Tibolone
Antifungal Pump Inhibitors
Dataset #18 · 49681624