Molecule card · MolClass #13826

3093561

3093561: 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: 13826
InChIKey: JORSTCHVKILEPP-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(cc2(OCc1ccccc1))C(O)C5C=CC3C(=O)NC(=O)C3N5(Nc4ccccn4)
Standard InChI: InChI=1S/C27H26N4O5/c1-35-21-13-10-18(15-22(21)36-16-17-7-3-2-4-8-17)25(32)20-12-11-19-24(27(34)29-26(19)33)31(20)30-23-9-5-6-14-28-23/h2-15,19-20,24-25,32H,16H2,1H3,(H,28,30)(H,29,33,34)
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)Cc4cccc(OCc5ccccc5)c4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.874; 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 · 3093561