Molecule card · MolClass #14315

3187121

3187121: 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: 14315
InChIKey: RXGBUQLPPBPCBO-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2=CC(=CC(C1CC1)N(C=C2(C(=O)OC))Cc4c(c3ccccc3s4)Cl)c5ccc(CO)cc5
Standard InChI: InChI=1S/C30H28ClNO5S/c1-36-29(34)23-13-21(19-9-7-18(17-33)8-10-19)14-25(20-11-12-20)32(15-24(23)30(35)37-2)16-27-28(31)22-5-3-4-6-26(22)38-27/h3-10,13-15,20,25,33H,11-12,16-17H2,1-2H3
Stored Murcko scaffold: s1c2ccccc2cc1CN3C=CC=CC(=CC3C4CC4)c5ccccc5

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.

3188124#14440

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 550.067 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.84; 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 · 3187121