Molecule card · MolClass #15518

1924121

1924121: 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: 15518
InChIKey: VVIPIQVFJWZVDI-UHFFFAOYSA-N
Canonical SMILES: O=C3NC2=Nc6ccccc6(NC(c1ccccc1)=C2C(N3)c5cccc4NCCCc45)
Standard InChI: InChI=1S/C26H19N5O/c32-26-30-24(18-10-6-14-19-17(18)11-7-15-27-19)22-23(16-8-2-1-3-9-16)28-20-12-4-5-13-21(20)29-25(22)31-26/h1-15,24,28H,(H2,29,30,31,32)
Stored Murcko scaffold: n1cccc2c1cccc2C3N[CH]NC4=Nc5ccccc5NC(c6ccccc6)=C43

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.357; 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 · 1924121