Molecule card · MolClass #14485

3554676

3554676: 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: 14485
InChIKey: ALDOLERJIYTYDY-JFGPLAMVSA-N
Canonical SMILES: CC=C4C(OC=C(C(=O)OC)C4(CC(=O)OCCc1ccc(cc1)OC(=O)CC2C(=CC)C(OC=C2(C(=O)OC))OC3OC(CO)C(O)C(O)C3(O)))OC5OC(CO)C(O)C(O)C5(O)
Standard InChI: InChI=1S/C42H54O22/c1-5-21-23(25(37(53)55-3)17-58-39(21)63-41-35(51)33(49)31(47)27(15-43)61-41)13-29(45)57-12-11-19-7-9-20(10-8-19)60-30(46)14-24-22(6-2)40(59-18-26(24)38(54)56-4)64-42-36(52)34(50)32(48)28(16-44)62-42/h5-10,17-18,23-24,27-28,31-36,39-44,47-52H,11-16H2,1-4H3/b21-5-,22-6-/t23-,24-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1
Stored Murcko scaffold: O([CH]CC1C=COC(OC2OCCCC2)[CH]1)c3ccc(cc3)CCO[CH]CC4C=COC(OC5OCCCC5)[CH]4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 21; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 322.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 910.867 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.5; 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 · 3554676