Molecule card · MolClass #16983

1227178

1227178: 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: 16983
InChIKey: DQRGDTRFCRWMDX-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3=C(C)NC=1CC(C)(C)CC(=O)C=1C3(c2ccccc2I)
Standard InChI: InChI=1S/C20H22INO3/c1-11-16(19(24)25-4)17(12-7-5-6-8-13(12)21)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,17,22H,9-10H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2C=CNC3=C2[CH]CCC3

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.

1917620#13042
1917621#13043
1583800#13143
1194684#13328
1576686#13452
1986623#18467
24811250#42653
22405090#43639
CCSCCOC(=O)C1C(c2ccc(Br)cc2)C2C(=O)CCCC=2NC=1C#152587

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.806; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1227178