Molecule card · MolClass #13870

3012412

3012412: 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: 13870
InChIKey: HQKVNUOWAKPSMD-OMNUCBGESA-N
Canonical SMILES: CCCNC(=O)OCC5OC(CCON=C2C(O)C(Oc1ccc(cc12)OC)c3cccc(c3)OC)C=CC5(Oc4ccc(cc4)OC)
Standard InChI: InChI=1S/C36H42N2O10/c1-5-18-37-36(40)44-22-32-31(46-25-11-9-24(41-2)10-12-25)16-13-26(47-32)17-19-45-38-33-29-21-28(43-4)14-15-30(29)48-35(34(33)39)23-7-6-8-27(20-23)42-3/h6-16,20-21,26,31-32,34-35,39H,5,17-19,22H2,1-4H3,(H,37,40)/b38-33+/t26-,31-,32+,34-,35+/m0/s1
Stored Murcko scaffold: N(OCCC1OCC(Oc2ccccc2)C=C1)=C3c4ccccc4OC(c5ccccc5)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 662.727 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.046; 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 · 3012412