Molecule card · MolClass #17875

3173108

3173108: 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: 17875
InChIKey: VHKXXVVRRDYCIK-BSNJEANFSA-N
Canonical SMILES: CCC(C(=O)O)C1OC(C(C)CC1(C))C(C)C(O)C(C)C(=O)C(CC)C5OC4(C=CC(O)C2(CCC(C)(O2)C3CCC(O)(CC)C(C)O3)O4)C(C)CC5(C)
Standard InChI: InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24+,25-,26+,27-,28-,29-,30-,31+,32+,33?,34+,36?,37+,38-,40-,41+,42-,43-/m0/s1
Stored Murcko scaffold: O1CCCCC1CCC[CH]CC2OC3(OC4(OC(CC4)C5OCCCC5)CC=C3)CCC2

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 765.027 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.407; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3173108