Molecule card · MolClass #14941

1363934

1363934: 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: 14941
InChIKey: BGHZRQQBPAQMSF-UHFFFAOYSA-N
Canonical SMILES: Cc1nccn1c4c5CCCCc5(c(C#N)c3nc2ccccc2n34)
Standard InChI: InChI=1S/C20H17N5/c1-13-22-10-11-24(13)20-15-7-3-2-6-14(15)16(12-21)19-23-17-8-4-5-9-18(17)25(19)20/h4-5,8-11H,2-3,6-7H2,1H3
Stored Murcko scaffold: n1ccn(c1)-c2c3c(cc4nc5ccccc5n42)CCCC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.181; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1363934