Molecule card · MolClass #8918

481-49-2

481-49-2: 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: 8918
InChIKey: YVPXVXANRNDGTA-WDYNHAJCSA-N
Canonical SMILES: COc8ccc4cc8(Oc1ccc(cc1)CC2c7c(CCN2(C))cc3OCOc3c7(Oc6cc5c(CCN(C)C5(C4))cc6(OC)))
Standard InChI: InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1
Stored Murcko scaffold: O1c2ccc(cc2)CC3NCCc4cc5OCOc5c(Oc6ccc7c(c6)C(NCC7)Cc8cccc1c8)c43

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.

481-49-2#4963

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 606.709 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.417; 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.

Ames Categorization
Dataset #6 · 481-49-2