Structure of molecule 26506

Molecule card · MolClass #26506

26664473

26664473: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
26664473Antifungal Pump Inhibitors · compound_name
MolClass ID
26506
InChIKey
FVECELJHCSPHKY-KLBGDCJQSA-N
Canonical SMILES
COc1ccc(cc1(OC))C(=O)OC4CCC7(C)(C5CCC6C8(O)(CC(O)C3(O)(C(CN2CC(C)CCC2C3(C)(O))C8(O)(CC67(OC45(O))))))
Standard InChI
InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19?,23?,24?,25?,26?,27?,28?,30-,31+,32+,33+,34+,35-,36-/m0/s1
Stored Murcko scaffold
O([CH]c1ccccc1)C2CCC3C4CCC5C6CCC7CC8N(CCCC8)CC7C6CC35OC24

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
178.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
673.792 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.445
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 · 26664473