Molecule card · MolClass #17455

2067234

2067234: 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: 17455
InChIKey: DGOURDZVOWDFCH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)N2CC(CC2(=O))c4nc3ccccc3n4(CC(=C)C)
Standard InChI: InChI=1S/C23H25N3O3/c1-15(2)13-26-19-8-6-5-7-18(19)24-23(26)16-11-22(27)25(14-16)20-12-17(28-3)9-10-21(20)29-4/h5-10,12,16H,1,11,13-14H2,2-4H3
Stored Murcko scaffold: n1c2ccccc2[nH]c1C3C[CH]N(c4ccccc4)C3

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.

7970047#40047
7969715#43507
7970535#45205
24794275#47303
861486#47439
7970171#47441
14743306#48746
7970519#48813

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 56.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.718; 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 · 2067234