Molecule card · MolClass #15429

3032819

3032819: 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: 15429
InChIKey: XOGGYVBKJJYENP-UHFFFAOYSA-N
Canonical SMILES: CC4CCN(CCCNC(=O)Cn3ncc2C(=O)Oc1ccc(C)cc1c23)CC4
Standard InChI: InChI=1S/C22H28N4O3/c1-15-6-10-25(11-7-15)9-3-8-23-20(27)14-26-21-17-12-16(2)4-5-19(17)29-22(28)18(21)13-24-26/h4-5,12-13,15H,3,6-11,14H2,1-2H3,(H,23,27)
Stored Murcko scaffold: n1cc2[CH]Oc3ccccc3-c2n1C[CH]NCCCN4CCCCC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.833; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3032819