Molecule card · MolClass #17487

1321454

1321454: 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: 17487
InChIKey: QMSGPLVSZUKAQT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c4nocc4(C(=O)c2ccc3noc(c1ccc(cc1)Cl)c3(c2))
Standard InChI: InChI=1S/C20H13ClN2O5/c1-2-26-20(25)17-15(10-27-23-17)18(24)12-5-8-16-14(9-12)19(28-22-16)11-3-6-13(21)7-4-11/h3-10H,2H2,1H3
Stored Murcko scaffold: n1occ(c1)[CH]c2ccc3noc(-c4ccccc4)c3c2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.781 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.238; 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 · 1321454