Molecule card · MolClass #13797

3092515

3092515: 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: 13797
InChIKey: JJQWTMMXPXCOIB-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C(O)C5C=CC3C(=O)N(c2ccccc2)C(=O)C3N5(Nc4ccccc4(F))
Standard InChI: InChI=1S/C29H28FN3O6/c1-37-23-15-17(16-24(38-2)27(23)39-3)26(34)22-14-13-19-25(33(22)31-21-12-8-7-11-20(21)30)29(36)32(28(19)35)18-9-5-4-6-10-18/h4-16,19,22,25-26,31,34H,1-3H3
Stored Murcko scaffold: c1ccc(cc1)NN2C(C=CC3[CH]N([CH]C23)c4ccccc4)Cc5ccccc5

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.

3093655#13759
3093468#13772

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.472; 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 · 3092515