Molecule card · MolClass #17454

1304147

1304147: 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: 17454
InChIKey: OVNVKVMEAUTFAL-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(ccc1(O))C3NC(=O)NC(C)=C3(C(=O)Nc2ccc(C)cc2(C))
Standard InChI: InChI=1S/C22H25N3O4/c1-5-29-18-11-15(7-9-17(18)26)20-19(14(4)23-22(28)25-20)21(27)24-16-8-6-12(2)10-13(16)3/h6-11,20,26H,5H2,1-4H3,(H,24,27)(H2,23,25,28)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2=CN[CH]NC2c3ccccc3

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.

1375859#12771
4339-0610#24708

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.822; 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 · 1304147