Molecule card · MolClass #82744

28883

28883: 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: 82744
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)n5nc(cc5(NC(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34))C(C)(C)C
Standard InChI: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
Stored Murcko scaffold: n1ccc(N[CH]Nc2ccc(OCCN3CCOCC3)c4ccccc24)n1-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 527.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.114; 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.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM425