Molecule card · MolClass #15074

1686043

1686043: 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: 15074
InChIKey: XZZPCZFKLXRDEE-UHFFFAOYSA-N
Canonical SMILES: Nc3nc(Cn1nnc(n1)c2ccccc2Cl)nc(n3)N4CCOCC4
Standard InChI: InChI=1S/C15H16ClN9O/c16-11-4-2-1-3-10(11)13-21-23-25(22-13)9-12-18-14(17)20-15(19-12)24-5-7-26-8-6-24/h1-4H,5-9H2,(H2,17,18,19,20)
Stored Murcko scaffold: n1nn(nc1-c2ccccc2)Cc3ncnc(n3)N4CCOCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.801 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.122; 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 · 1686043