Molecule card · MolClass #16585

1952309

1952309: 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: 16585
InChIKey: IEMTVBCCHJLWAA-WSDIOJHHSA-N
Canonical SMILES: CC1OC(=O)C3C1C(CO)ON3(Cc2ccc(cc2)I)
Standard InChI: InChI=1S/C14H16INO4/c1-8-12-11(7-17)20-16(13(12)14(18)19-8)6-9-2-4-10(15)5-3-9/h2-5,8,11-13,17H,6-7H2,1H3/t8-,11-,12?,13-/m0/s1
Stored Murcko scaffold: O1[CH]C2N(OCC2C1)Cc3ccccc3

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: 3; 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: 59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.186 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.333; 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 · 1952309