Molecule card · MolClass #15739

1322568

1322568: 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: 15739
InChIKey: VUNVOXCDNIHULH-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2c1CCCCCc1sc2N5C(N)=C(C#N)C(C3CCCNC3)C=4C(=O)CCCC=45
Standard InChI: InChI=1S/C26H26N4O3S/c1-33-26(32)22-16-8-3-2-4-11-20(16)34-25(22)30-18-9-5-10-19(31)23(18)21(17(13-27)24(30)28)15-7-6-12-29-14-15/h6-7,12,14,21H,2-5,8-11,28H2,1H3
Stored Murcko scaffold: n1cccc(c1)C2C=CN(c3sc4c(c3)CCCCC4)C5=C2[CH]CCC5

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: 6; 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: 137.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.254; 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 · 1322568