Molecule card · MolClass #14835

1988262

1988262: 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: 14835
InChIKey: LTQRQRQYTZJDOW-UHFFFAOYSA-N
Canonical SMILES: Cc3nc4c1ccccc1n5c(CCCC(=O)NC2CC2)nnc5(n4(n3))
Standard InChI: InChI=1S/C18H19N7O/c1-11-19-17-13-5-2-3-6-14(13)24-15(21-22-18(24)25(17)23-11)7-4-8-16(26)20-12-9-10-12/h2-3,5-6,12H,4,7-10H2,1H3,(H,20,26)
Stored Murcko scaffold: n1nc(n-2c1-n3ncnc3-c4ccccc42)CCC[CH]NC5CC5

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.23; 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 · 1988262