Molecule card · MolClass #14895

1987420

1987420: 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: 14895
InChIKey: YQXYHOGEAPXHET-UHFFFAOYSA-N
Canonical SMILES: COc3cc4nc(n5nc(CCn2c(C)nc1ccccc12)nc5(c4(cc3(OC))))SCC#N
Standard InChI: InChI=1S/C23H21N7O2S/c1-14-25-16-6-4-5-7-18(16)29(14)10-8-21-27-22-15-12-19(31-2)20(32-3)13-17(15)26-23(30(22)28-21)33-11-9-24/h4-7,12-13H,8,10-11H2,1-3H3
Stored Murcko scaffold: n1cn2nc(nc2c3ccccc13)CCn4cnc5ccccc54

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.

14734243#39680

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.993; 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 · 1987420