Molecule card · MolClass #13980

3068553

3068553: 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: 13980
InChIKey: YLNWDSNOOPOCOD-ZEQKJWHPSA-N
Canonical SMILES: OCCCOc1ccc(cc1)C3=NC(Cc2ccccc2)(C(=O)O)C(O3)c4ccccc4
Standard InChI: InChI=1S/C26H25NO5/c28-16-7-17-31-22-14-12-21(13-15-22)24-27-26(25(29)30,18-19-8-3-1-4-9-19)23(32-24)20-10-5-2-6-11-20/h1-6,8-15,23,28H,7,16-18H2,(H,29,30)/t23-,26-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1Cc3ccccc3)c4ccccc4

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.

3068276#11990
3186896#13878
3187001#13882
3186996#13883
3186903#13885
3068197#13890
3186902#13901
3068269#13906
3187008#13908
3067614#13912
3187197#13915
3068323#13917
3187201#13919
3068361#13922
3187281#13923
3068406#13938
3187109#13939
3186992#13950
3187380#13953
3187295#13955

View all molecules with this 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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.539; 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 · 3068553