Molecule card · MolClass #17505

1954449

1954449: 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: 17505
InChIKey: PCYDCOIIRSOXIE-UHFFFAOYSA-N
Canonical SMILES: O=C6CCCC7C1CC(CN(C1)c3ccc(cc3(NC(=O)c2cccs2))C(=O)N4CCC(=CC4)c5ccccc5)CN67
Standard InChI: InChI=1S/C34H32N4O3S/c39-32-10-4-8-29-27-18-23(21-38(29)32)20-37(22-27)30-12-11-26(19-28(30)35-33(40)31-9-5-17-42-31)34(41)36-15-13-25(14-16-36)24-6-2-1-3-7-24/h1-13,17,19,23,27H,14-16,18,20-22H2,(H,35,40)
Stored Murcko scaffold: s1cccc1[CH]Nc2cc(ccc2N3CC4C5=CC=C[CH]N5CC(C3)C4)[CH]N6CC=C(c7ccccc7)CC6

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.71 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.954; 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 · 1954449