Molecule card · MolClass #3749

299-88-7

299-88-7: 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: 3749
InChIKey: AZJUFRDUYTYIHV-UHFFFAOYSA-N
Canonical SMILES: Cc3ncc(CN(C=O)C(C)=C(CCOC(=O)c1ccccc1)SC(=O)c2ccccc2)c(N)n3
Standard InChI: InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)
Stored Murcko scaffold: n1cncc(c1)C[N]C=C(S[CH]c2ccccc2)CCO[CH]c3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.31; 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.

Toxicity Benchmark
Dataset #5 · 299-88-7