Molecule card · MolClass #16886

1966433

1966433: 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: 16886
InChIKey: QQTPMZKTVCBNEP-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CCc3c(C)nn(c1ccc(cc1)C(=O)NC2CCOC2(=O))c3(C)
Standard InChI: InChI=1S/C20H23N3O5/c1-12-16(8-9-18(24)27-3)13(2)23(22-12)15-6-4-14(5-7-15)19(25)21-17-10-11-28-20(17)26/h4-7,17H,8-11H2,1-3H3,(H,21,25)
Stored Murcko scaffold: n1cccn1-c2ccc(cc2)[CH]NC3[CH]OCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.052; 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 · 1966433