Structure of molecule 1822

Molecule card · MolClass #1822

Delsoline

Delsoline: 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
DelsolineFlucanozole Synergizer · compound_name
56463070Antifungal Pump Inhibitors · compound_name
MolClass ID
1822
InChIKey
JVBLTQQBEQQLEV-YAEAOFIFSA-N
Canonical SMILES
CCN5CC3(CCC(O)C46(C2CC1C(CC(O)(C2(C1(OC)))C(O)(C(OC)C34)C56)OC))(COC)
Standard InChI
InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1
Stored Murcko scaffold
N1CC2CCCC34C1C(CC23)C5CCC6CC5C4C6

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
100.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
467.597 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.217
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 · Delsoline

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463070