Molecule card · MolClass #18132

1973540

1973540: 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: 18132
InChIKey: APLCMUPKPPLGMV-RVDMUPIBSA-N
Canonical SMILES: O=C4NC(=O)N(c1ccc(cc1)Br)C(=O)C4(=Cc2ccc(o2)N3CCOCC3)
Standard InChI: InChI=1S/C19H16BrN3O5/c20-12-1-3-13(4-2-12)23-18(25)15(17(24)21-19(23)26)11-14-5-6-16(28-14)22-7-9-27-10-8-22/h1-6,11H,7-10H2,(H,21,24,26)/b15-11+
Stored Murcko scaffold: o1c(ccc1N2CCOCC2)C=C3[CH]N[CH]N([CH]3)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.

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.252 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.752; 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 · 1973540