Molecule card · MolClass #17425

1185656

1185656: 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: 17425
InChIKey: HSRQKNLJNNFPDB-UHFFFAOYSA-N
Canonical SMILES: O=C5N(CN1CCOCC1)c2ccccc2C45(OCC(COc3ccc(cc3)Cl)O4)
Standard InChI: InChI=1S/C22H23ClN2O5/c23-16-5-7-17(8-6-16)28-13-18-14-29-22(30-18)19-3-1-2-4-20(19)25(21(22)26)15-24-9-11-27-12-10-24/h1-8,18H,9-15H2
Stored Murcko scaffold: O(c1ccccc1)CC2OC3(OC2)[CH]N(c4ccccc43)CN5CCOCC5

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: 6; 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: 60.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.882 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.257; 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 · 1185656