Molecule card · MolClass #11819

3104393

3104393: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103187689Liver Toxcicity · compound_name
MolClass ID: 11819
InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N
Canonical SMILES: COC1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1(OC(N)=O))C2(=O)
Standard InChI: InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
Stored Murcko scaffold: C1=C[CH]Nc2cccc(c2)CCCCCCC=CCCC=C1

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.

1907754#11851
3199386#12012

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.021; 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.

BetaCell Transdifferentiation
Dataset #11 · 3104393
Liver Toxcicity
Dataset #17 · 103187689