Molecule card · MolClass #16822

1940513

1940513: 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: 16822
InChIKey: XBYAKZDIXXTLPX-LDADJPATSA-N
Canonical SMILES: CCOc1ccc(cc1)N3C(=O)NC(=O)C(=CNCC2(C)(CC(O)CC(C)(C)C2))C3(=O)
Standard InChI: InChI=1S/C23H31N3O5/c1-5-31-17-8-6-15(7-9-17)26-20(29)18(19(28)25-21(26)30)12-24-14-23(4)11-16(27)10-22(2,3)13-23/h6-9,12,16,24,27H,5,10-11,13-14H2,1-4H3,(H,25,28,30)/b18-12+
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N[CH]C(=CNCC3CCCCC3)[CH]2

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.905; 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 · 1940513