Molecule card · MolClass #15592

1924985

1924985: 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: 15592
InChIKey: YYHHEUYYPXLXJS-MOHJPFBDSA-N
Canonical SMILES: CC4CCCN5C(=O)C(C=C2C(=O)N(C(C)c1ccccc1)C(=S)S2)C(NCCc3ccccc3)NC45
Standard InChI: InChI=1S/C29H26N4O2S2/c1-19-10-9-17-32-26(19)31-25(30-16-15-21-11-5-3-6-12-21)23(27(32)34)18-24-28(35)33(29(36)37-24)20(2)22-13-7-4-8-14-22/h3-14,17-18,20,30H,15-16H2,1-2H3/b24-18-
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C(C=C3S[CH]N([CH]3)Cc4ccccc4)=C1NCCc5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.452; 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 · 1924985