Molecule card · MolClass #16279

1967661

1967661: 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: 16279
InChIKey: JJICBRYTCXQTKC-UHFFFAOYSA-N
Canonical SMILES: Cc5nn(c1ccccc1)c(C)c5(CN4CCCCC4(COC(=O)NCc2ccc3OCCc3(c2)))
Standard InChI: InChI=1S/C28H34N4O3/c1-20-26(21(2)32(30-20)24-8-4-3-5-9-24)18-31-14-7-6-10-25(31)19-35-28(33)29-17-22-11-12-27-23(16-22)13-15-34-27/h3-5,8-9,11-12,16,25H,6-7,10,13-15,17-19H2,1-2H3,(H,29,33)
Stored Murcko scaffold: n1cc(cn1-c2ccccc2)CN3CCCCC3CO[CH]NCc4ccc5OCCc5c4

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.117; 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 · 1967661