Molecule card · MolClass #15247

1195977

1195977: 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: 15247
InChIKey: MRYXFOXYTNRDJU-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)Cn3ncc2c(ncnc23)N4CCN(CC4)C5CCCCN5
Standard InChI: InChI=1S/C21H21N7/c1-2-6-17(7-3-1)15-28-21-18(14-25-28)20(23-16-24-21)27-12-10-26(11-13-27)19-8-4-5-9-22-19/h1-9,14,16H,10-13,15H2
Stored Murcko scaffold: n1cnc(c2cnn(c12)Cc3ccccc3)N4CCN(c5ncccc5)CC4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.363; 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 · 1195977