Molecule card · MolClass #15995

1369071

1369071: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 15995
InChIKey: ANXIWYJUXIMYKZ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)NC(=O)C2COc3ccccc3(O2)
Standard InChI: InChI=1S/C13H12N2O4/c1-8-6-12(15-19-8)14-13(16)11-7-17-9-4-2-3-5-10(9)18-11/h2-6,11H,7H2,1H3,(H,14,15,16)
Stored Murcko scaffold: n1occc1N[CH]C2Oc3ccccc3OC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.712; 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 · 1369071