Molecule card · MolClass #29676

4240519

4240519: 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

Imported compound names: 4240519Antifungal Pump Inhibitors · compound_name
MolClass ID: 29676
InChIKey: MKIJWMJHJIOYQH-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(C=C(C)N1(CCCO))=S
Standard InChI: InChI=1S/C10H15NOS/c1-8-6-10(13)7-9(2)11(8)4-3-5-12/h6-7,12H,3-5H2,1-2H3
Stored Murcko scaffold: [CH]1C=CNC=C1

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.

LOPAC 00797#252
Mimosine#1715
cp102#9272
cp107#9273
cp20#9274
cp21#9275
cp24#9276
cp25#9277
cp29#9278
cp41#9279
cp94#9280
HMDB04194#24138
26662709#29890
26660949#34760
14718737#45845
NC(CN1C=CC(=O)C(O)=C1)C(O)=O#155404

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 197.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.109; 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.

Antifungal Pump Inhibitors
Dataset #18 · 4240519