Molecule card · MolClass #18118

1630449

1630449: 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: 18118
InChIKey: UFBWTGVHQZHBKX-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cccc(c1)N3COc4ccc2C5CCCC5(C(=O)Oc2c4(C3))
Standard InChI: InChI=1S/C22H19NO5/c1-26-21(24)13-4-2-5-14(10-13)23-11-18-19(27-12-23)9-8-16-15-6-3-7-17(15)22(25)28-20(16)18/h2,4-5,8-10H,3,6-7,11-12H2,1H3
Stored Murcko scaffold: O1[CH]C2=C(c3ccc4OCN(c5ccccc5)Cc4c13)CCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.243; 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 · 1630449