Molecule card · MolClass #16275

1980210

1980210: 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: 16275
InChIKey: HWRRMNZTHHEPJU-BIZUNTBRSA-N
Canonical SMILES: CC(=NOCc1nc2c5c(ncn2(n1))oc(c3ccccc3)c5(c4ccccc4))c6ccccc6
Standard InChI: InChI=1S/C28H21N5O2/c1-19(20-11-5-2-6-12-20)32-34-17-23-30-27-25-24(21-13-7-3-8-14-21)26(22-15-9-4-10-16-22)35-28(25)29-18-33(27)31-23/h2-16,18H,17H2,1H3/b32-19+
Stored Murcko scaffold: N(OCc1nc2c3c(ncn2n1)oc(-c4ccccc4)c3-c5ccccc5)=Cc6ccccc6

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.636; 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 · 1980210