Molecule card · MolClass #16806

1500789

1500789: 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: 16806
InChIKey: GSBIFGYJWNSMPX-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc2CC(C(=O)Oc2(c1))C3CC4c5ccc(cc5(OC(=O)C4(C(C)N3)))OCC
Standard InChI: InChI=1S/C26H21NO6/c1-4-30-16-7-6-15-10-20(25(28)32-22(15)11-16)21-13-19-18-9-8-17(31-5-2)12-23(18)33-26(29)24(19)14(3)27-21/h6-13H,4-5H2,1-3H3
Stored Murcko scaffold: n1cc2[CH]Oc3ccccc3-c2cc1C=4[CH]Oc5ccccc5C4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.477; 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 · 1500789