Molecule card · MolClass #13804

3132256

3132256: 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: 13804
InChIKey: WTTDZBWUFFBFJV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c5ccc4c(CCCN4(CC(O)CN3CCCc2nc(C)c(C)cc23))n5
Standard InChI: InChI=1S/C28H34N4O2/c1-19-16-28-26(29-20(19)2)7-5-15-32(28)18-22(33)17-31-14-4-6-25-27(31)13-12-24(30-25)21-8-10-23(34-3)11-9-21/h8-13,16,22,33H,4-7,14-15,17-18H2,1-3H3
Stored Murcko scaffold: n1cccc2c1CCCN2CCCN3c4ccc(nc4CCC3)-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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.387; 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 · 3132256