Molecule card · MolClass #15229

1978360

1978360: 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: 15229
InChIKey: RHHZIBBKEGQCMX-UHFFFAOYSA-N
Canonical SMILES: COc2nc(C)nc(NC(=O)NC(=O)C1C(C)C(C(C)NC1Cl)[N+](=O)[O-])n2
Standard InChI: InChI=1S/C14H14ClN7O5/c1-5-8(10(15)16-6(2)9(5)22(25)26)11(23)19-13(24)20-12-17-7(3)18-14(21-12)27-4/h1-4H3,(H2,17,18,19,20,21,23,24)
Stored Murcko scaffold: n1cnc(nc1)N[CH]N[CH]c2cnccc2

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.758 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.166; 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 · 1978360