Molecule card · MolClass #13817

1965117

1965117: 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: 13817
InChIKey: VABYTUKHIXOLGX-XYJTYJFBSA-N
Canonical SMILES: COC(=O)C6(Cc1ccccc1)(C4C(Cc3c4(cc(C(=O)N2CCCC2)n3(CCSCCO)))CN6(C(=O)c5ccccc5))
Standard InChI: InChI=1S/C34H39N3O5S/c1-42-33(41)34(22-24-10-4-2-5-11-24)30-26(23-37(34)31(39)25-12-6-3-7-13-25)20-28-27(30)21-29(32(40)35-14-8-9-15-35)36(28)16-18-43-19-17-38/h2-7,10-13,21,26,30,38H,8-9,14-20,22-23H2,1H3/t26-,30+,34+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CC3Cc4[nH]c(cc4C3C2Cc5ccccc5)[CH]N6CCCC6

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 601.758 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.93; 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 · 1965117