Molecule card · MolClass #14310

3068689

3068689: 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: 14310
InChIKey: FZAFODOSLFODQS-RHQKNYMZSA-N
Canonical SMILES: CCOC(=O)C3CC=CCC(C(=O)OCC)C(=O)OC4C(OC(=O)Nc1ccc2OCOc2(c1))C(CO)OC(OC)C4(OC3(=O))
Standard InChI: InChI=1S/C29H35NO15/c1-4-38-24(32)16-8-6-7-9-17(25(33)39-5-2)27(35)44-23-22(43-26(16)34)21(20(13-31)42-28(23)37-3)45-29(36)30-15-10-11-18-19(12-15)41-14-40-18/h6-7,10-12,16-17,20-23,28,31H,4-5,8-9,13-14H2,1-3H3,(H,30,36)/b7-6+/t16-,17-,20-,21-,22+,23-,28+/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccc2OCOc2c1)C3COCC4O[CH]CCC=CCC[CH]OC34

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 200.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 637.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.621; 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 · 3068689