Molecule card · MolClass #18040

1946438

1946438: 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: 18040
InChIKey: QEJLVHXLTGBOGR-ZRDIBKRKSA-N
Canonical SMILES: COc1cccc(c1)N4C(C=Cc2ccc(O)c(O)c2)Nc3ccccc3C4(=O)
Standard InChI: InChI=1S/C23H18N2O4/c1-29-17-6-4-5-16(14-17)25-22(12-10-15-9-11-20(26)21(27)13-15)24-19-8-3-2-7-18(19)23(25)28/h2-14,26-27H,1H3/b12-10+
Stored Murcko scaffold: N=1c2ccccc2[CH]N(C1C=Cc3ccccc3)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.

1935720#17978
K505-0419#24855
COc1ccc(cc1)N1C(=O)c2ccccc2N=C1C=Cc1ccccc1#152504

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.284; 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 · 1946438