Molecule card · MolClass #28785
49647663
49647663: 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
- 49647663Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28785
- InChIKey
- NGECZSLVPXAILM-GRAREAHUSA-N
- Canonical SMILES
- CC(C)(CNC(=O)CON=C4CCC2(C)(C(CCC1C3CCC(O)(C(=O)CO)C3(C)(CC(O)C12))=C4))C(O)C(=O)O
- Standard InChI
- InChI=1S/C29H44N2O9/c1-26(2,24(36)25(37)38)15-30-22(35)14-40-31-17-7-9-27(3)16(11-17)5-6-18-19-8-10-29(39,21(34)13-32)28(19,4)12-20(33)23(18)27/h11,18-20,23-24,32-33,36,39H,5-10,12-15H2,1-4H3,(H,30,35)(H,37,38)/b31-17+/t18?,19?,20?,23?,24?,27-,28-,29-/m0/s1
- Stored Murcko scaffold
- C=1[CH]CCC2C1CCC3C2CCC4CCCC43
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 00759#179
- LOPAC 00951#509
- LOPAC 00948#536
- LOPAC 00944#563
- LOPAC 01120#822
- LOPAC 01179#961
- tesosterone#1259
- Medrysone#1323
- Norgestrel-(-)-D#1338
- Hydrocortisone base#1451
- Progesterone#1499
- Testosterone propionate#1508
- Ethisterone#1606
- Norethindrone#1609
- Corticosterone#1622
- Deoxycorticosterone#1924
- ETHISTERONE#2063
- NORETHINDRONE#2146
- FLUDROCORTISONE ACETATE#2217
- HYDROCORTISONE ACETATE#2219
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 185.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 564.669 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.389
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 49647663