Molecule card · MolClass #15558

3124441

3124441: 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: 15558
InChIKey: KTNZUKSXJFOXNK-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)Nc3nnc(CC2CCCNC2)c4ccccc34
Standard InChI: InChI=1S/C21H18N4O/c1-26-17-8-4-7-16(13-17)23-21-19-10-3-2-9-18(19)20(24-25-21)12-15-6-5-11-22-14-15/h2-11,13-14H,12H2,1H3,(H,23,25)
Stored Murcko scaffold: n1cccc(c1)Cc2nnc(Nc3ccccc3)c4ccccc24

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.838; 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 · 3124441