Molecule card · MolClass #15230

3121787

3121787: 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: 15230
InChIKey: QWARCSVFKKNBFH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC(=O)CCc3nnc4ccc(NC2CCCC2)nn34
Standard InChI: InChI=1S/C20H24N6O/c1-14-6-8-16(9-7-14)22-20(27)13-12-19-24-23-18-11-10-17(25-26(18)19)21-15-4-2-3-5-15/h6-11,15H,2-5,12-13H2,1H3,(H,21,25)(H,22,27)
Stored Murcko scaffold: n1nc(n2nc(ccc12)NC3CCCC3)CC[CH]Nc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.146; 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 · 3121787