Molecule card · MolClass #18230

3032249

3032249: 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: 18230
InChIKey: JBEHYSZCHKAVPK-UHFFFAOYSA-N
Canonical SMILES: COc2cc3nc(NCCCN(C)Cc1ccccc1)n4nc(nc4(c3(cc2(OC))))c5ccccc5
Standard InChI: InChI=1S/C28H30N6O2/c1-33(19-20-11-6-4-7-12-20)16-10-15-29-28-30-23-18-25(36-3)24(35-2)17-22(23)27-31-26(32-34(27)28)21-13-8-5-9-14-21/h4-9,11-14,17-18H,10,15-16,19H2,1-3H3,(H,29,30)
Stored Murcko scaffold: n1c(nn2c(nc3ccccc3c12)NCCCNCc4ccccc4)-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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.086; 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 · 3032249