Molecule card · MolClass #3146

128753-99-1

128753-99-1: 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: 3146
InChIKey: RKLMNKXDMKAEIC-UHFFFAOYSA-N
Canonical SMILES: CC34(OOC4(COC(=O)Nc1ccc(cc1)Cl)(Oc2ccccc23))
Standard InChI: InChI=1S/C17H14ClNO5/c1-16-13-4-2-3-5-14(13)22-17(16,24-23-16)10-21-15(20)19-12-8-6-11(18)7-9-12/h2-9H,10H2,1H3,(H,19,20)
Stored Murcko scaffold: O1OC2(Oc3ccccc3C12)CO[CH]Nc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.75 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.591; 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.

Toxicity Benchmark
Dataset #5 · 128753-99-1