Molecule card · MolClass #16535

1584058

1584058: 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: 16535
InChIKey: UFTRRJLJSINTRU-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C4C=5CCCCC=5(Nc3nc2ccccc2n34)
Standard InChI: InChI=1S/C20H19N3/c1-2-8-14(9-3-1)19-15-10-4-5-11-16(15)21-20-22-17-12-6-7-13-18(17)23(19)20/h1-3,6-9,12-13,19H,4-5,10-11H2,(H,21,22)
Stored Murcko scaffold: n1c2ccccc2n3c1NC4=C(CCCC4)C3c5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.576; 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 · 1584058