Molecule card · MolClass #13796

1965146

1965146: 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: 13796
InChIKey: GQDTXJAQTYCECT-BZZCMJIQSA-N
Canonical SMILES: COc1ccc(cc1)CC7(C(=O)OC)(C5C(Cc4c5(cc(C(=O)N2CCCC2)n4(Cc3ccccn3)))CN7(C(=O)c6ccccc6))
Standard InChI: InChI=1S/C37H38N4O5/c1-45-29-15-13-25(14-16-29)22-37(36(44)46-2)33-27(23-41(37)34(42)26-10-4-3-5-11-26)20-31-30(33)21-32(35(43)39-18-8-9-19-39)40(31)24-28-12-6-7-17-38-28/h3-7,10-17,21,27,33H,8-9,18-20,22-24H2,1-2H3/t27-,33+,37+/m0/s1
Stored Murcko scaffold: n1ccccc1Cn2c(cc3c2CC4CN([CH]c5ccccc5)C(Cc6ccccc6)C34)[CH]N7CCCC7

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.

1965065#13788

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 618.723 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.13; 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 · 1965146