Structure of molecule 17888

Molecule card · MolClass #17888

3172853

3172853: 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

MolClass ID
17888
InChIKey
KEOITPILCOILGM-UFEQHSEASA-N
Canonical SMILES
CC7OC(OC6C(O)C(O)COC6(OC5CCC4(C)(C(CCC2(C)(C4(CC=C1C3CC(C)(C)CCC3(CCC12(C))(C(=O)O))))C5(C)(CO))))C(O)C(O)C7(O)
Standard InChI
InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23?,24-,25?,26?,27-,28-,29-,30+,31+,32+,33?,34?,37-,38-,39+,40+,41-/m0/s1
Stored Murcko scaffold
O1CCCCC1OC2CCCOC2OC3CCC4C(CCC5C6C(=CCC54)C7CCCCC7CC6)C3

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
7
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
195.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
750.957 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.221
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 3172853