Molecule card · MolClass #92994

AZM1015

AZM1015: 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: 92994
InChIKey: XSGBGNIHTMRFKW-UHFFFAOYSA-N
Canonical SMILES: COc1ccncc1c6ccccc6(CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(C#N)cc5)
Standard InChI: InChI=1S/C35H31N5O3/c1-42-33-16-17-38-23-31(33)30-5-3-2-4-27(30)24-40(29-12-10-28(11-13-29)39-20-18-37-19-21-39)35(41)34-15-14-32(43-34)26-8-6-25(22-36)7-9-26/h2-17,23,37H,18-21,24H2,1H3
Stored Murcko scaffold: n1cccc(c1)-c2ccccc2CN([CH]c3oc(cc3)-c4ccccc4)c5ccc(cc5)N6CCNCC6

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 569.654 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.557; 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 · AZM1015