Molecule card · MolClass #15434

3121850

3121850: 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: 15434
InChIKey: RXKWVBYPSZWHTR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1Cl)Nc3nc(nc2c3(cnn2(C)))N4CCN(CCO)CC4
Standard InChI: InChI=1S/C19H24ClN7O2/c1-25-18-14(12-21-25)17(22-13-3-4-16(29-2)15(20)11-13)23-19(24-18)27-7-5-26(6-8-27)9-10-28/h3-4,11-12,28H,5-10H2,1-2H3,(H,22,23,24)
Stored Murcko scaffold: n1cc2c(nc(nc2Nc3ccccc3)N4CCNCC4)[nH]1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.893 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.354; 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 · 3121850