Molecule card · MolClass #1999
Nomegestrol acetate
Nomegestrol acetate: 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
- Nomegestrol acetateFlucanozole Synergizer · compound_name
- MolClass ID
- 1999
- InChIKey
- IIVBFTNIGYRNQY-YQLZSBIMSA-N
- Canonical SMILES
- CC(=O)OC2(CCC1C3C=C(C)C4=CC(=O)CCC4(C3(CCC12(C))))(C(C)=O)
- Standard InChI
- InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1
- Stored Murcko scaffold
- C=1[CH]CCC2C1C=CC3C2CCC4CCCC34
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.
- Canrenoic acid potassium salt#1762
- Dydrogesterone#1882
- Megestrol acetate#1932
- MEGESTROL ACETATE#2070
- CANRENOIC ACID, POTASSIUM SALT#2234
- 103333818#25299
- CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C#155069
- CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C)C(C)=O#155094
- CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C)C(C)=O#155139
- [K+].[O-]C(=O)CCC1(O)CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C#155434
- CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C)C(C)=O#156114
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.637
- 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 · Nomegestrol acetate