Molecule card · MolClass #2530

145763-35-5

145763-35-5: 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: 2530
InChIKey: MMGAZADGXNYOGJ-UHFFFAOYSA-N
Canonical SMILES: CC(C=CC=C(C)C(=O)C12(OC2(C(O)(CCO)NC1(=O))))=CC(C)=CC3=CCOC3(=O)
Standard InChI: InChI=1S/C22H25NO7/c1-13(11-14(2)12-16-7-10-29-18(16)26)5-4-6-15(3)17(25)22-19(30-22)21(28,8-9-24)23-20(22)27/h4-7,11-12,19,24,28H,8-10H2,1-3H3,(H,23,27)
Stored Murcko scaffold: O1[CH]C(C=CC=CC=CC=C[CH]C23OC3CN[CH]2)=CC1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.833; 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 · 145763-35-5