Molecule card · MolClass #18181

3030015

3030015: 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: 18181
InChIKey: ZIEUQXQIQWYZKF-UHFFFAOYSA-N
Canonical SMILES: CN2c5ccccc5(Oc1nnc(cc12)N3CCN(CC3)c4ccccc4)
Standard InChI: InChI=1S/C21H21N5O/c1-24-17-9-5-6-10-19(17)27-21-18(24)15-20(22-23-21)26-13-11-25(12-14-26)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
Stored Murcko scaffold: n1nc(cc2Nc3ccccc3Oc12)N4CCN(c5ccccc5)CC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.01; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3030015