Molecule card · MolClass #1375

Delcorine

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

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: DelcorineFlucanozole Synergizer · compound_name
MolClass ID: 1375
InChIKey: XTLROSDJDZHIIK-VIGIWSGCSA-N
Canonical SMILES: CCN3CC1(CCC(OC)C24(C7CC6C(CC5(OCOC5(C(O)C12)(C34))(C7(C6(OC))))OC))(COC)
Standard InChI: InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26-/m1/s1
Stored Murcko scaffold: O1COC23CC4C5CNC2C4(CCC5)C6CC7CCC13C6C7

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.

Deltaline#1376
49669617#25940
CCN1CC2(CCC(OC)C34C5CC6C(CC7(OCOC7(C(O)C23)C14)C5C6OC)OC)COC#155185
CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC52CC(OC)C2CC3(O)C5C2OC)C14#155186
CCN1CC2(C)CCC(OC)C34C2C(O)C2(OCOC52CC(OC)C2CC3(O)C5C2O)C14#156454

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.319; 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 · Delcorine