Molecule card · MolClass #24754

6484-0139

6484-0139: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 6484-0139Compound aggregation · compound_name
MolClass ID: 24754
InChIKey: HPFBNUWCPOTFKN-UHFFFAOYSA-N
Canonical SMILES: CN5C(=O)NC(=O)C3=C5(NC=1c4ccccc4(C(=O)C=1C3(c2cccc(O)c2)))
Standard InChI: InChI=1S/C21H15N3O4/c1-24-19-16(20(27)23-21(24)28)14(10-5-4-6-11(25)9-10)15-17(22-19)12-7-2-3-8-13(12)18(15)26/h2-9,14,22,25H,1H3,(H,23,27,28)
Stored Murcko scaffold: [N]1[CH]N[CH]C2=C1NC=3c4ccccc4[CH]C3C2c5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.383; 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.

Compound aggregation
Dataset #16 · 6484-0139