Molecule card · MolClass #15757

1311059

1311059: 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: 15757
InChIKey: CDQQVVFNTCTORP-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C5Cn3c(nc2c3(C(=O)N(C)C(=O)N2(C)))N5(c4cc(C(C)C)c(O)cc4(C))
Standard InChI: InChI=1S/C26H27N5O4/c1-14(2)18-12-19(15(3)10-21(18)32)31-20(16-8-7-9-17(11-16)35-6)13-30-22-23(27-25(30)31)28(4)26(34)29(5)24(22)33/h7-14,32H,1-6H3
Stored Murcko scaffold: n1c2N[CH]N[CH]c2n3cc(-c4ccccc4)n(-c5ccccc5)c13

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.526; 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 · 1311059