Molecule card · MolClass #18044

1989205

1989205: 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: 18044
InChIKey: NTIROGMLIRRKQH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)NC(=O)CN4C(=O)C2(OCCCO2)c3ccccc34
Standard InChI: InChI=1S/C21H22N2O6/c1-26-14-8-9-18(27-2)16(12-14)22-19(24)13-23-17-7-4-3-6-15(17)21(20(23)25)28-10-5-11-29-21/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,22,24)
Stored Murcko scaffold: O1CCCOC12[CH]N(c3ccccc32)C[CH]Nc4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.207; 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 · 1989205