Molecule card · MolClass #17428

1367931

1367931: 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: 17428
InChIKey: KDSALTXEZJYVKH-UHFFFAOYSA-N
Canonical SMILES: CC3CC4OC(N)=C(C#N)C(c2ccccc2(OCc1ccccc1Cl))C4(C(=O)O3)
Standard InChI: InChI=1S/C23H17ClN2O4/c1-13-10-19-21(23(27)29-13)20(16(11-25)22(26)30-19)15-7-3-5-9-18(15)28-12-14-6-2-4-8-17(14)24/h2-10,20H,12,26H2,1H3
Stored Murcko scaffold: O1C=CC=2OC=CC(C2[CH]1)c3ccccc3OCc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.846 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.11; 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 · 1367931