Molecule card · MolClass #18467

1986623

1986623: 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: 18467
InChIKey: AOGIKVKQUUQERL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(C)NC=1CC(C)C(C(=O)OC)C(=O)C=1C3(c2cccc(OC)c2(OC))
Standard InChI: InChI=1S/C24H29NO7/c1-7-32-24(28)18-13(3)25-15-11-12(2)17(23(27)31-6)21(26)20(15)19(18)14-9-8-10-16(29-4)22(14)30-5/h8-10,12,17,19,25H,7,11H2,1-6H3
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
1227178#16983
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: 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: 100.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.977; 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 · 1986623