Molecule card · MolClass #15416

1965576

1965576: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 15416
InChIKey: YZUFCKYZNRCHKK-UHFFFAOYSA-N
Canonical SMILES: CC4(C)(C3CCC(COC(=O)NNC(=O)c1ccccc1n2cccc2)C4(C3))
Standard InChI: InChI=1S/C22H27N3O3/c1-22(2)16-10-9-15(18(22)13-16)14-28-21(27)24-23-20(26)17-7-3-4-8-19(17)25-11-5-6-12-25/h3-8,11-12,15-16,18H,9-10,13-14H2,1-2H3,(H,23,26)(H,24,27)
Stored Murcko scaffold: O([CH]NN[CH]c1ccccc1-n2cccc2)CC3CCC4CC3C4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.535; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1965576